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/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-af249860/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCGCGCGCUCGUUUCGUUUGUAUUAUCGCUUUCCUCUACCCACCCAUAGGCACUGACACGACACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((..(((...(((...(((.....................)))...)))..)))..((....))...))))........_ nucl1: 24, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 23, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 22, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 18, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 12, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 63, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 62, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -331.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660667 (E_RNA) where: Base-Base interactions energy: -0.564 where: short stacking energy: -0.564 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -463.576040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.576040 (E_RNA) where: Base-Base interactions energy: -190.569 where: short stacking energy: -190.569 Base-Backbone interact. energy: -0.184 local terms energy: -272.822454 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -53.406 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: 2 Temperature: 0.950000 Total energy: -437.866378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.866378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.866378 (E_RNA) where: Base-Base interactions energy: -187.969 where: short stacking energy: -168.776 Base-Backbone interact. energy: 2.575 local terms energy: -252.472535 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -42.322 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: -409.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.841972 (E_RNA) where: Base-Base interactions energy: -161.316 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.216 local terms energy: -248.309338 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -440.604678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.604678 (E_RNA) where: Base-Base interactions energy: -239.664 where: short stacking energy: -152.638 Base-Backbone interact. energy: -1.133 local terms energy: -190.807390 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -25.172 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: 2 Temperature: 1.100000 Total energy: -390.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123193 (E_RNA) where: Base-Base interactions energy: -178.058 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.621 local terms energy: -192.444668 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -19.249 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -362.941951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941951 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.868 local terms energy: -164.412729 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -8.930 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: -333.585248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.585248 (E_RNA) where: Base-Base interactions energy: -3.473 where: short stacking energy: -3.473 Base-Backbone interact. energy: -0.000 local terms energy: -330.112322 where: bonds (distance) C4'-P energy: -82.352 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -333.388965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.388965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.388965 (E_RNA) where: Base-Base interactions energy: -3.473 where: short stacking energy: -3.473 Base-Backbone interact. energy: -0.000 local terms energy: -329.916360 where: bonds (distance) C4'-P energy: -82.352 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -37.880 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -333.388743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.388743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.388743 (E_RNA) where: Base-Base interactions energy: -3.472 where: short stacking energy: -3.472 Base-Backbone interact. energy: -0.000 local terms energy: -329.916360 where: bonds (distance) C4'-P energy: -82.352 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -37.880 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -333.388561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.388561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.388561 (E_RNA) where: Base-Base interactions energy: -3.472 where: short stacking energy: -3.472 Base-Backbone interact. energy: -0.000 local terms energy: -329.916360 where: bonds (distance) C4'-P energy: -82.352 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -37.880 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -528.701842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.701842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901842 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -204.242 Base-Backbone interact. energy: 1.055 local terms energy: -253.885856 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -56.445 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -472.420384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.420384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.420384 (E_RNA) where: Base-Base interactions energy: -229.434 where: short stacking energy: -198.098 Base-Backbone interact. energy: -0.548 local terms energy: -242.438500 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -47.273 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: -394.312753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.312753 (E_RNA) where: Base-Base interactions energy: -174.996 where: short stacking energy: -151.056 Base-Backbone interact. energy: 1.173 local terms energy: -220.489284 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -27.734 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: -470.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482976 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -154.306 Base-Backbone interact. energy: -1.258 local terms energy: -219.986515 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -27.997 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: 3 Temperature: 1.100000 Total energy: -437.235505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.235505 (E_RNA) where: Base-Base interactions energy: -211.719 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.549 local terms energy: -206.967713 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -22.843 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -423.237870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.237870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.637870 (E_RNA) where: Base-Base interactions energy: -195.842 where: short stacking energy: -103.117 Base-Backbone interact. energy: -2.243 local terms energy: -167.552494 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -4.361 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -371.958086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.358086 (E_RNA) where: Base-Base interactions energy: -174.965 where: short stacking energy: -114.076 Base-Backbone interact. energy: 1.639 local terms energy: -186.031932 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -16.181 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -330.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.032001 (E_RNA) where: Base-Base interactions energy: -130.843 where: short stacking energy: -85.107 Base-Backbone interact. energy: -1.684 local terms energy: -183.504752 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -5.928 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -305.050828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.050828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.250828 (E_RNA) where: Base-Base interactions energy: -124.833 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.698 local terms energy: -177.719483 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -3.943 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -315.742618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.742618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.942618 (E_RNA) where: Base-Base interactions energy: -137.814 where: short stacking energy: -84.064 Base-Backbone interact. energy: 1.864 local terms energy: -150.991775 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: 4.424 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -535.063462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.063462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.263462 (E_RNA) where: Base-Base interactions energy: -271.657 where: short stacking energy: -190.971 Base-Backbone interact. energy: -0.328 local terms energy: -252.279136 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -49.806 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -526.994808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994808 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -183.347 Base-Backbone interact. energy: -0.492 local terms energy: -247.650144 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -46.118 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -531.110250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.110250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110250 (E_RNA) where: Base-Base interactions energy: -289.568 where: short stacking energy: -179.902 Base-Backbone interact. energy: -1.472 local terms energy: -240.070191 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -47.935 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -395.644742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.644742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.644742 (E_RNA) where: Base-Base interactions energy: -182.297 where: short stacking energy: -146.070 Base-Backbone interact. energy: 0.698 local terms energy: -214.045744 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -33.926 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -518.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.172660 (E_RNA) where: Base-Base interactions energy: -269.816 where: short stacking energy: -134.717 Base-Backbone interact. energy: 1.183 local terms energy: -194.540301 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -465.897161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.897161 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.270 local terms energy: -183.004505 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -387.193817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593817 (E_RNA) where: Base-Base interactions energy: -187.366 where: short stacking energy: -118.602 Base-Backbone interact. energy: -1.571 local terms energy: -185.657237 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -15.187 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -329.429049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.429049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.029049 (E_RNA) where: Base-Base interactions energy: -135.446 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.879 local terms energy: -178.703788 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -5.443 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -324.700303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.700303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.300303 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -80.078 Base-Backbone interact. energy: 3.856 local terms energy: -182.599258 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -12.868 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -315.148003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.148003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.548003 (E_RNA) where: Base-Base interactions energy: -141.828 where: short stacking energy: -93.959 Base-Backbone interact. energy: 2.557 local terms energy: -154.276157 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -2.762 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -579.709028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909028 (E_RNA) where: Base-Base interactions energy: -293.454 where: short stacking energy: -192.702 Base-Backbone interact. energy: -0.697 local terms energy: -256.757753 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -51.189 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -616.908648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.108648 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -192.514 Base-Backbone interact. energy: -2.320 local terms energy: -241.554290 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -47.948 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -547.514482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514482 (E_RNA) where: Base-Base interactions energy: -309.452 where: short stacking energy: -172.758 Base-Backbone interact. energy: -1.321 local terms energy: -236.741424 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -40.367 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -571.325776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525776 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.521 local terms energy: -211.880107 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -404.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.761090 (E_RNA) where: Base-Base interactions energy: -191.084 where: short stacking energy: -93.983 Base-Backbone interact. energy: -1.433 local terms energy: -187.244332 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -420.101620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.101620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.501620 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -114.064 Base-Backbone interact. energy: 0.897 local terms energy: -192.706247 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -9.832 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -441.606794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.606794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606794 (E_RNA) where: Base-Base interactions energy: -220.432 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.399 local terms energy: -184.775435 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -341.295779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.495779 (E_RNA) where: Base-Base interactions energy: -137.851 where: short stacking energy: -91.393 Base-Backbone interact. energy: -0.435 local terms energy: -174.208894 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -286.836439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.836439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.436439 (E_RNA) where: Base-Base interactions energy: -107.751 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.866 local terms energy: -163.819417 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -1.923 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -323.243466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643466 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -99.810 Base-Backbone interact. energy: 1.139 local terms energy: -158.954885 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -2.485 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -666.150959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.150959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.350959 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -219.928 Base-Backbone interact. energy: -2.082 local terms energy: -270.608084 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -52.799 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -563.798522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398522 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.273 local terms energy: -233.625994 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -558.276725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276725 (E_RNA) where: Base-Base interactions energy: -313.196 where: short stacking energy: -197.146 Base-Backbone interact. energy: -0.380 local terms energy: -244.700706 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -52.780 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -559.587527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787527 (E_RNA) where: Base-Base interactions energy: -279.481 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.708 local terms energy: -223.598551 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -461.756285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.756285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.156285 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.980 local terms energy: -215.452640 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -27.721 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -516.521666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.521666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.321666 (E_RNA) where: Base-Base interactions energy: -282.728 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.732 local terms energy: -189.861578 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -433.891580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.891580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.891580 (E_RNA) where: Base-Base interactions energy: -221.743 where: short stacking energy: -133.486 Base-Backbone interact. energy: 0.339 local terms energy: -176.487313 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -357.920404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.920404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.120404 (E_RNA) where: Base-Base interactions energy: -154.032 where: short stacking energy: -81.913 Base-Backbone interact. energy: -2.165 local terms energy: -172.923634 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -382.770456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.570456 (E_RNA) where: Base-Base interactions energy: -198.284 where: short stacking energy: -100.627 Base-Backbone interact. energy: 0.243 local terms energy: -159.529505 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -275.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.635362 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.140 local terms energy: -163.662099 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -0.824 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -714.113644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.113644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.713644 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -240.962 Base-Backbone interact. energy: -0.595 local terms energy: -273.930016 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -66.926 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: 7 Temperature: 0.950000 Total energy: -559.566547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566547 (E_RNA) where: Base-Base interactions energy: -325.666 where: short stacking energy: -188.661 Base-Backbone interact. energy: -1.617 local terms energy: -232.283779 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -37.320 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -570.722758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.722758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322758 (E_RNA) where: Base-Base interactions energy: -303.400 where: short stacking energy: -159.945 Base-Backbone interact. energy: -3.758 local terms energy: -213.164051 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -590.649445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249445 (E_RNA) where: Base-Base interactions energy: -314.544 where: short stacking energy: -142.408 Base-Backbone interact. energy: -1.735 local terms energy: -205.970169 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -29.060 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: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -475.073227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.673227 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -152.025 Base-Backbone interact. energy: -1.186 local terms energy: -208.790325 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -32.382 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -492.102446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.102446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.702446 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -128.747 Base-Backbone interact. energy: -1.260 local terms energy: -212.820125 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -465.907912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.907912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.507912 (E_RNA) where: Base-Base interactions energy: -235.217 where: short stacking energy: -123.680 Base-Backbone interact. energy: -1.995 local terms energy: -187.295980 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -12.736 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -417.535101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.535101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.135101 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.171 local terms energy: -180.410748 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -14.616 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -351.250874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.450874 (E_RNA) where: Base-Base interactions energy: -155.006 where: short stacking energy: -87.085 Base-Backbone interact. energy: -1.028 local terms energy: -166.417283 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -10.538 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -304.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.721974 (E_RNA) where: Base-Base interactions energy: -120.963 where: short stacking energy: -52.225 Base-Backbone interact. energy: 2.552 local terms energy: -166.310433 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: 3.625 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -727.779637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.779637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.979637 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -229.099 Base-Backbone interact. energy: -0.109 local terms energy: -263.487881 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -56.339 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -622.680766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.680766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.680766 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -207.851 Base-Backbone interact. energy: -1.312 local terms energy: -239.988927 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -43.864 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -643.213877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.213877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013877 (E_RNA) where: Base-Base interactions energy: -343.059 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.363 local terms energy: -229.591346 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -39.646 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -550.063885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.063885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063885 (E_RNA) where: Base-Base interactions energy: -283.196 where: short stacking energy: -136.984 Base-Backbone interact. energy: -2.126 local terms energy: -210.742171 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -521.986883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.186883 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -143.419 Base-Backbone interact. energy: 1.493 local terms energy: -203.276264 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -487.260467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.260467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860467 (E_RNA) where: Base-Base interactions energy: -264.194 where: short stacking energy: -141.712 Base-Backbone interact. energy: -1.834 local terms energy: -206.832086 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -483.308856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.908856 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -120.010 Base-Backbone interact. energy: 2.053 local terms energy: -197.096667 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -12.360 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -417.383412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.383412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.983412 (E_RNA) where: Base-Base interactions energy: -209.242 where: short stacking energy: -117.382 Base-Backbone interact. energy: 0.498 local terms energy: -185.239676 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -461.343185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.343185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.943185 (E_RNA) where: Base-Base interactions energy: -232.918 where: short stacking energy: -103.486 Base-Backbone interact. energy: 2.827 local terms energy: -180.852300 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -297.804883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.404883 (E_RNA) where: Base-Base interactions energy: -124.645 where: short stacking energy: -67.931 Base-Backbone interact. energy: 2.093 local terms energy: -160.852987 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: 10.356 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -752.190699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.190699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.590699 (E_RNA) where: Base-Base interactions energy: -468.903 where: short stacking energy: -220.383 Base-Backbone interact. energy: -0.140 local terms energy: -279.548065 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -638.075278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.075278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.075278 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -224.459 Base-Backbone interact. energy: -1.906 local terms energy: -240.364845 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -55.800 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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -644.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.278757 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -199.662 Base-Backbone interact. energy: 1.749 local terms energy: -227.244137 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -564.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983310 (E_RNA) where: Base-Base interactions energy: -291.508 where: short stacking energy: -158.149 Base-Backbone interact. energy: -1.694 local terms energy: -224.780799 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -518.975291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.975291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.375291 (E_RNA) where: Base-Base interactions energy: -267.068 where: short stacking energy: -134.791 Base-Backbone interact. energy: 0.577 local terms energy: -194.883500 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -512.312522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.312522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.912522 (E_RNA) where: Base-Base interactions energy: -282.730 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.021 local terms energy: -215.161900 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -467.340098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.340098 (E_RNA) where: Base-Base interactions energy: -231.692 where: short stacking energy: -106.061 Base-Backbone interact. energy: 1.756 local terms energy: -183.403580 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -398.212782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.212782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.612782 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -118.013 Base-Backbone interact. energy: -1.065 local terms energy: -179.495008 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -13.268 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -500.670355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.670355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.670355 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -104.769 Base-Backbone interact. energy: 0.767 local terms energy: -170.505882 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -308.010492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.010492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.610492 (E_RNA) where: Base-Base interactions energy: -139.813 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.579 local terms energy: -153.218161 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -4.163 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -786.980599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.980599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.180599 (E_RNA) where: Base-Base interactions energy: -510.457 where: short stacking energy: -233.954 Base-Backbone interact. energy: 0.495 local terms energy: -275.218218 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -66.569 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -631.833075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.833075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.833075 (E_RNA) where: Base-Base interactions energy: -378.107 where: short stacking energy: -176.877 Base-Backbone interact. energy: -1.723 local terms energy: -252.003599 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -673.956288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.956288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356288 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -176.620 Base-Backbone interact. energy: -2.191 local terms energy: -219.781813 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -601.854545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454545 (E_RNA) where: Base-Base interactions energy: -325.745 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.370 local terms energy: -225.339858 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -512.522148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.722148 (E_RNA) where: Base-Base interactions energy: -253.213 where: short stacking energy: -133.807 Base-Backbone interact. energy: -1.273 local terms energy: -193.235804 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -525.575264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175264 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.207 local terms energy: -214.932449 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -549.767642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167642 (E_RNA) where: Base-Base interactions energy: -303.886 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.888 local terms energy: -187.393954 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -395.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162035 (E_RNA) where: Base-Base interactions energy: -193.202 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.434 local terms energy: -173.525907 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -535.054722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.054722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.654722 (E_RNA) where: Base-Base interactions energy: -275.195 where: short stacking energy: -129.371 Base-Backbone interact. energy: -1.224 local terms energy: -172.235784 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -9.070 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -296.452817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.052817 (E_RNA) where: Base-Base interactions energy: -125.199 where: short stacking energy: -88.026 Base-Backbone interact. energy: 2.560 local terms energy: -159.413544 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -11.511 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -804.231555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.231555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.431555 (E_RNA) where: Base-Base interactions energy: -514.303 where: short stacking energy: -251.292 Base-Backbone interact. energy: -0.690 local terms energy: -287.438262 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -71.385 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -710.668538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.668538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.068538 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -189.926 Base-Backbone interact. energy: -2.250 local terms energy: -253.592464 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -611.095577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095577 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -194.079 Base-Backbone interact. energy: 0.691 local terms energy: -247.320041 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -49.965 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: 11 Temperature: 1.050000 Total energy: -614.398676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998676 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -182.847 Base-Backbone interact. energy: -1.208 local terms energy: -218.747714 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -558.091207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691207 (E_RNA) where: Base-Base interactions energy: -293.342 where: short stacking energy: -113.382 Base-Backbone interact. energy: -3.809 local terms energy: -192.540319 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -13.238 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -591.837179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837179 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -178.565 Base-Backbone interact. energy: -0.282 local terms energy: -206.858493 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -37.034 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: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -546.504750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.504750 (E_RNA) where: Base-Base interactions energy: -306.478 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.646 local terms energy: -176.380026 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -28.937 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: 11 Temperature: 1.250000 Total energy: -633.937856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.937856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137856 (E_RNA) where: Base-Base interactions energy: -356.042 where: short stacking energy: -161.217 Base-Backbone interact. energy: 1.057 local terms energy: -178.152515 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -19.377 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -440.644561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.644561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.644561 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -103.262 Base-Backbone interact. energy: 2.832 local terms energy: -159.163001 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -304.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.870475 (E_RNA) where: Base-Base interactions energy: -137.422 where: short stacking energy: -76.898 Base-Backbone interact. energy: 3.842 local terms energy: -156.290574 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: 4.925 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -779.672664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.672664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.272664 (E_RNA) where: Base-Base interactions energy: -498.452 where: short stacking energy: -242.714 Base-Backbone interact. energy: -0.586 local terms energy: -275.235217 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -71.641 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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -712.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.167647 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -192.523 Base-Backbone interact. energy: -0.998 local terms energy: -245.024444 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -623.165428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.165428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365428 (E_RNA) where: Base-Base interactions energy: -317.380 where: short stacking energy: -180.653 Base-Backbone interact. energy: -0.026 local terms energy: -249.959117 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -582.130505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130505 (E_RNA) where: Base-Base interactions energy: -353.770 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.438 local terms energy: -227.921993 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -36.149 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -664.763761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.763761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.963761 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -199.098 Base-Backbone interact. energy: -0.852 local terms energy: -236.638150 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -55.461 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -523.691540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891540 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.204 local terms energy: -192.549635 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -663.211600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.211600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011600 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -153.479 Base-Backbone interact. energy: 5.281 local terms energy: -200.849857 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -21.014 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -611.020132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.620132 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -136.596 Base-Backbone interact. energy: 2.446 local terms energy: -184.130907 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -23.799 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -453.334565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.334565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.134565 (E_RNA) where: Base-Base interactions energy: -235.419 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.884 local terms energy: -173.831700 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -7.564 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -330.586982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.786982 (E_RNA) where: Base-Base interactions energy: -143.825 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.055 local terms energy: -157.906653 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: 0.101 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -801.109971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.109971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.309971 (E_RNA) where: Base-Base interactions energy: -507.587 where: short stacking energy: -254.682 Base-Backbone interact. energy: -1.687 local terms energy: -290.036226 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -67.032 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -723.213695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.213695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.013695 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -212.242 Base-Backbone interact. energy: -0.908 local terms energy: -248.379531 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -47.621 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -664.865390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265390 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -188.440 Base-Backbone interact. energy: 1.898 local terms energy: -240.388225 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -720.036678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.236678 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -214.487 Base-Backbone interact. energy: -1.307 local terms energy: -250.240590 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -57.173 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -622.525990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.525990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.525990 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -185.425 Base-Backbone interact. energy: 0.018 local terms energy: -235.156961 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -50.488 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -675.898438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.898438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698438 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -150.159 Base-Backbone interact. energy: 1.684 local terms energy: -199.466099 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -22.094 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -485.386385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.386385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.786385 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -127.191 Base-Backbone interact. energy: 1.516 local terms energy: -160.456410 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -11.240 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: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -632.591169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.591169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391169 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -153.764 Base-Backbone interact. energy: -1.245 local terms energy: -184.893419 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -27.496 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -481.542010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.542010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.542010 (E_RNA) where: Base-Base interactions energy: -245.695 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.553 local terms energy: -182.400042 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -18.588 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -355.422683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.422683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.422683 (E_RNA) where: Base-Base interactions energy: -169.155 where: short stacking energy: -93.727 Base-Backbone interact. energy: -1.172 local terms energy: -149.095540 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -798.709683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.709683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.909683 (E_RNA) where: Base-Base interactions energy: -504.516 where: short stacking energy: -252.070 Base-Backbone interact. energy: -0.256 local terms energy: -292.138064 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -71.057 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -701.796610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.796610 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -193.097 Base-Backbone interact. energy: 0.552 local terms energy: -234.236359 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -747.571215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.571215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.771215 (E_RNA) where: Base-Base interactions energy: -459.032 where: short stacking energy: -234.531 Base-Backbone interact. energy: -2.242 local terms energy: -266.497489 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -63.891 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -622.940312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.940312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740312 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -191.685 Base-Backbone interact. energy: -0.891 local terms energy: -226.819221 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -695.906790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.906790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706790 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -177.860 Base-Backbone interact. energy: 1.489 local terms energy: -219.899683 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -592.545831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545831 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -185.213 Base-Backbone interact. energy: -0.232 local terms energy: -219.152760 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -40.137 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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -642.995656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.995656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795656 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.844 local terms energy: -199.993666 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -29.012 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: 14 Temperature: 1.250000 Total energy: -486.192888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.392888 (E_RNA) where: Base-Base interactions energy: -250.718 where: short stacking energy: -117.182 Base-Backbone interact. energy: 2.948 local terms energy: -173.622764 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -17.190 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -474.097321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.097321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.097321 (E_RNA) where: Base-Base interactions energy: -252.570 where: short stacking energy: -122.188 Base-Backbone interact. energy: 4.006 local terms energy: -180.533229 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.564178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.564178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.964178 (E_RNA) where: Base-Base interactions energy: -185.514 where: short stacking energy: -87.942 Base-Backbone interact. energy: 2.510 local terms energy: -160.960244 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: 0.987 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -799.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.920097 (E_RNA) where: Base-Base interactions energy: -510.817 where: short stacking energy: -249.656 Base-Backbone interact. energy: 1.164 local terms energy: -284.267026 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -72.181 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -773.041413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.041413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.641413 (E_RNA) where: Base-Base interactions energy: -482.518 where: short stacking energy: -222.949 Base-Backbone interact. energy: -1.354 local terms energy: -265.769529 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -60.162 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -729.865677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.865677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.665677 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -213.592 Base-Backbone interact. energy: 0.328 local terms energy: -268.169429 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -65.098 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -776.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.814520 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -191.105 Base-Backbone interact. energy: 0.036 local terms energy: -234.547798 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -623.124249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.124249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924249 (E_RNA) where: Base-Base interactions energy: -340.456 where: short stacking energy: -183.005 Base-Backbone interact. energy: -0.326 local terms energy: -230.142762 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -686.551982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351982 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.460 local terms energy: -193.109065 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -30.594 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -568.420218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420218 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.701 local terms energy: -224.281363 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -37.415 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -499.553583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.553583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.153583 (E_RNA) where: Base-Base interactions energy: -251.994 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.117 local terms energy: -179.042652 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -16.389 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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -476.005930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.005930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.405930 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.505 local terms energy: -175.884597 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -13.109 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -415.116323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.116323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.316323 (E_RNA) where: Base-Base interactions energy: -209.751 where: short stacking energy: -90.403 Base-Backbone interact. energy: 1.711 local terms energy: -151.276307 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -796.265540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.265540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.465540 (E_RNA) where: Base-Base interactions energy: -516.595 where: short stacking energy: -257.099 Base-Backbone interact. energy: -0.992 local terms energy: -276.878726 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -70.104 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -794.832590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.832590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.432590 (E_RNA) where: Base-Base interactions energy: -504.229 where: short stacking energy: -238.833 Base-Backbone interact. energy: 0.213 local terms energy: -267.416785 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -67.323 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: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -776.920150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.920150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.920150 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -191.756 Base-Backbone interact. energy: 0.303 local terms energy: -235.330971 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -645.847254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.847254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.247254 (E_RNA) where: Base-Base interactions energy: -343.179 where: short stacking energy: -152.568 Base-Backbone interact. energy: -1.578 local terms energy: -207.489482 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -33.139 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -722.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.207897 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -181.895 Base-Backbone interact. energy: -0.603 local terms energy: -209.555373 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -607.579951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979951 (E_RNA) where: Base-Base interactions energy: -332.459 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.915 local terms energy: -216.605593 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -36.401 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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -534.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.112907 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -169.099 Base-Backbone interact. energy: 1.282 local terms energy: -205.073307 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -40.297 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -589.297046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.897046 (E_RNA) where: Base-Base interactions energy: -318.765 where: short stacking energy: -135.124 Base-Backbone interact. energy: 0.244 local terms energy: -193.376151 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -27.833 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -452.633629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.633629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.833629 (E_RNA) where: Base-Base interactions energy: -227.741 where: short stacking energy: -107.366 Base-Backbone interact. energy: 2.262 local terms energy: -171.355225 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -436.542713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.542713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.542713 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -108.422 Base-Backbone interact. energy: 1.949 local terms energy: -149.962620 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -812.824438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.824438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.224438 (E_RNA) where: Base-Base interactions energy: -537.790 where: short stacking energy: -250.175 Base-Backbone interact. energy: 0.075 local terms energy: -271.509338 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -814.099326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.099326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.099326 (E_RNA) where: Base-Base interactions energy: -457.897 where: short stacking energy: -207.035 Base-Backbone interact. energy: -1.173 local terms energy: -247.029131 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -751.070902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.070902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.870902 (E_RNA) where: Base-Base interactions energy: -471.872 where: short stacking energy: -227.327 Base-Backbone interact. energy: 0.473 local terms energy: -263.471953 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -62.300 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -718.868245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.868245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668245 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -188.714 Base-Backbone interact. energy: 0.494 local terms energy: -223.623554 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -639.101475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501475 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -141.801 Base-Backbone interact. energy: -4.656 local terms energy: -194.377798 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -618.936286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.936286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336286 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -176.131 Base-Backbone interact. energy: 2.076 local terms energy: -223.137889 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -38.189 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -488.941049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.941049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.941049 (E_RNA) where: Base-Base interactions energy: -284.281 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.300 local terms energy: -204.360138 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -25.171 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -562.831395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.831395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.431395 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -138.077 Base-Backbone interact. energy: -1.011 local terms energy: -191.182630 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -23.869 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -456.170210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.370210 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.020 local terms energy: -178.483135 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -506.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.183062 (E_RNA) where: Base-Base interactions energy: -275.000 where: short stacking energy: -142.328 Base-Backbone interact. energy: 1.809 local terms energy: -162.991670 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -18.445 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -845.661356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.661356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.661356 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -217.040 Base-Backbone interact. energy: -1.834 local terms energy: -256.642338 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -760.714294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.714294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.914294 (E_RNA) where: Base-Base interactions energy: -490.020 where: short stacking energy: -226.068 Base-Backbone interact. energy: -1.906 local terms energy: -266.988192 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -56.448 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -763.484788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.484788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.684788 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -234.819 Base-Backbone interact. energy: -1.678 local terms energy: -249.166864 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -68.128 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -764.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.344073 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -181.857 Base-Backbone interact. energy: 1.229 local terms energy: -232.940399 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -625.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.666154 (E_RNA) where: Base-Base interactions energy: -323.789 where: short stacking energy: -144.083 Base-Backbone interact. energy: -1.342 local terms energy: -208.535016 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -593.708970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.108970 (E_RNA) where: Base-Base interactions energy: -322.498 where: short stacking energy: -159.350 Base-Backbone interact. energy: 0.275 local terms energy: -213.885554 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -594.463884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263884 (E_RNA) where: Base-Base interactions energy: -308.642 where: short stacking energy: -145.079 Base-Backbone interact. energy: -2.047 local terms energy: -204.575232 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -21.063 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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -469.277633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.277633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.277633 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.871 local terms energy: -200.078545 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -28.679 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -534.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159708 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -132.653 Base-Backbone interact. energy: -1.988 local terms energy: -183.070373 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -419.109987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.309987 (E_RNA) where: Base-Base interactions energy: -206.193 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.127 local terms energy: -165.990419 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -859.380914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.380914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.180914 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.234 local terms energy: -269.542388 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -772.354654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.354654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.554654 (E_RNA) where: Base-Base interactions energy: -490.917 where: short stacking energy: -258.369 Base-Backbone interact. energy: 1.565 local terms energy: -263.202739 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -66.357 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -752.346074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.346074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.546074 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -242.195 Base-Backbone interact. energy: 1.997 local terms energy: -255.512700 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -64.015 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -795.274754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.274754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.074754 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -206.584 Base-Backbone interact. energy: -1.140 local terms energy: -240.619804 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -643.431189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.431189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831189 (E_RNA) where: Base-Base interactions energy: -338.060 where: short stacking energy: -168.177 Base-Backbone interact. energy: -1.168 local terms energy: -210.603229 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -29.688 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -605.845364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.845364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445364 (E_RNA) where: Base-Base interactions energy: -323.331 where: short stacking energy: -152.988 Base-Backbone interact. energy: -1.159 local terms energy: -203.955694 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -574.367016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.767016 (E_RNA) where: Base-Base interactions energy: -318.130 where: short stacking energy: -168.112 Base-Backbone interact. energy: -1.053 local terms energy: -197.584236 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -581.768232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.968232 (E_RNA) where: Base-Base interactions energy: -304.682 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.748 local terms energy: -184.538560 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -8.839 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: 19 Temperature: 1.300000 Total energy: -445.002560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002560 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -147.069 Base-Backbone interact. energy: 2.115 local terms energy: -182.106034 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -28.465 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -434.613956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.613956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.813956 (E_RNA) where: Base-Base interactions energy: -204.395 where: short stacking energy: -101.965 Base-Backbone interact. energy: -1.063 local terms energy: -173.355163 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -881.853354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.853354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.853354 (E_RNA) where: Base-Base interactions energy: -496.992 where: short stacking energy: -242.176 Base-Backbone interact. energy: -0.956 local terms energy: -275.905171 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -780.540608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.540608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.340608 (E_RNA) where: Base-Base interactions energy: -500.612 where: short stacking energy: -248.188 Base-Backbone interact. energy: -0.952 local terms energy: -262.777061 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -63.951 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -824.963846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.963846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.963846 (E_RNA) where: Base-Base interactions energy: -451.319 where: short stacking energy: -217.814 Base-Backbone interact. energy: -0.325 local terms energy: -265.319942 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -710.062607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.062607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.062607 (E_RNA) where: Base-Base interactions energy: -458.212 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.066 local terms energy: -251.784443 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -56.303 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -679.368520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.368520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168520 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -174.734 Base-Backbone interact. energy: -1.712 local terms energy: -232.209546 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -41.529 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -661.025046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.025046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625046 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.016 local terms energy: -203.662343 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -26.301 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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -602.010506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410506 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -148.597 Base-Backbone interact. energy: 0.242 local terms energy: -188.504453 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -567.054411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.654411 (E_RNA) where: Base-Base interactions energy: -306.510 where: short stacking energy: -152.714 Base-Backbone interact. energy: 0.882 local terms energy: -202.027261 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -25.428 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -444.028575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.028575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.428575 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -81.786 Base-Backbone interact. energy: 2.996 local terms energy: -165.521421 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -435.273811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.273811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.273811 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -129.426 Base-Backbone interact. energy: 0.600 local terms energy: -183.109557 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -20.597 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -872.164137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.164137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.964137 (E_RNA) where: Base-Base interactions energy: -502.068 where: short stacking energy: -234.619 Base-Backbone interact. energy: -0.924 local terms energy: -262.971741 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -885.314521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.314521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.314521 (E_RNA) where: Base-Base interactions energy: -493.149 where: short stacking energy: -232.671 Base-Backbone interact. energy: -0.222 local terms energy: -283.943443 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -762.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.094878 (E_RNA) where: Base-Base interactions energy: -476.541 where: short stacking energy: -232.694 Base-Backbone interact. energy: -2.169 local terms energy: -267.385146 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -68.077 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -722.891139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.891139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.291139 (E_RNA) where: Base-Base interactions energy: -457.219 where: short stacking energy: -214.792 Base-Backbone interact. energy: 0.153 local terms energy: -262.226100 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -659.609927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.609927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409927 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -184.027 Base-Backbone interact. energy: -0.248 local terms energy: -240.872955 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -43.603 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -643.631685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.631685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431685 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -160.180 Base-Backbone interact. energy: -2.043 local terms energy: -183.776945 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -28.225 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -585.616401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216401 (E_RNA) where: Base-Base interactions energy: -311.799 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.487 local terms energy: -186.931209 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -517.047292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.047292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447292 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.435 local terms energy: -181.274542 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -433.305379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.305379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.105379 (E_RNA) where: Base-Base interactions energy: -218.484 where: short stacking energy: -109.227 Base-Backbone interact. energy: -1.503 local terms energy: -152.118494 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -338.238104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.238104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.038104 (E_RNA) where: Base-Base interactions energy: -146.121 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.808 local terms energy: -166.109329 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -912.455450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.455450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.455450 (E_RNA) where: Base-Base interactions energy: -515.969 where: short stacking energy: -256.588 Base-Backbone interact. energy: -1.847 local terms energy: -286.639329 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -869.205570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.205570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.005570 (E_RNA) where: Base-Base interactions energy: -492.096 where: short stacking energy: -221.406 Base-Backbone interact. energy: -2.956 local terms energy: -267.953593 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -733.132390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.132390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.332390 (E_RNA) where: Base-Base interactions energy: -467.576 where: short stacking energy: -222.415 Base-Backbone interact. energy: -0.976 local terms energy: -262.780280 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -60.902 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -723.991987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.991987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.591987 (E_RNA) where: Base-Base interactions energy: -445.234 where: short stacking energy: -223.758 Base-Backbone interact. energy: -1.439 local terms energy: -262.919357 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -59.857 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -677.270682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.270682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470682 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -141.080 Base-Backbone interact. energy: 1.948 local terms energy: -203.462050 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -26.182 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -641.360147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.360147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760147 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -175.701 Base-Backbone interact. energy: 1.146 local terms energy: -222.024121 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -33.786 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: 22 Temperature: 1.200000 Total energy: -608.463698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.263698 (E_RNA) where: Base-Base interactions energy: -330.066 where: short stacking energy: -150.816 Base-Backbone interact. energy: 2.779 local terms energy: -192.976249 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -510.319071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.719071 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -127.687 Base-Backbone interact. energy: 0.951 local terms energy: -190.708681 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -461.562096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.562096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.762096 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -110.500 Base-Backbone interact. energy: -1.080 local terms energy: -171.551991 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -19.682 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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -331.711717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.111717 (E_RNA) where: Base-Base interactions energy: -153.223 where: short stacking energy: -69.632 Base-Backbone interact. energy: -1.222 local terms energy: -146.666342 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: 7.894 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -925.121718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.121718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.121718 (E_RNA) where: Base-Base interactions energy: -529.191 where: short stacking energy: -258.453 Base-Backbone interact. energy: -0.975 local terms energy: -286.955796 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -932.751206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.751206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.551206 (E_RNA) where: Base-Base interactions energy: -547.118 where: short stacking energy: -241.526 Base-Backbone interact. energy: -2.050 local terms energy: -277.382972 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -724.625225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.625225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.825225 (E_RNA) where: Base-Base interactions energy: -470.199 where: short stacking energy: -218.542 Base-Backbone interact. energy: -0.890 local terms energy: -251.736551 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -53.563 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -727.061201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.061201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.661201 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -212.571 Base-Backbone interact. energy: -0.647 local terms energy: -263.004840 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -69.705 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -764.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.072952 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -196.881 Base-Backbone interact. energy: 2.162 local terms energy: -250.917950 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -51.468 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -712.289042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.289042 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -183.797 Base-Backbone interact. energy: -0.713 local terms energy: -224.635734 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -45.501 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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -621.384791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.384791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184791 (E_RNA) where: Base-Base interactions energy: -318.316 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.461 local terms energy: -223.407394 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -35.247 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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -521.916198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.116198 (E_RNA) where: Base-Base interactions energy: -262.319 where: short stacking energy: -128.052 Base-Backbone interact. energy: 1.107 local terms energy: -195.904722 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -21.611 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -549.682794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282794 (E_RNA) where: Base-Base interactions energy: -301.833 where: short stacking energy: -122.435 Base-Backbone interact. energy: 1.214 local terms energy: -171.663658 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -11.764 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -404.750016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.750016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.550016 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -87.288 Base-Backbone interact. energy: -1.715 local terms energy: -133.434689 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -1.346 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -961.136740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.136740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.136740 (E_RNA) where: Base-Base interactions energy: -566.165 where: short stacking energy: -257.864 Base-Backbone interact. energy: -0.907 local terms energy: -286.064398 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -900.708073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.708073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.508073 (E_RNA) where: Base-Base interactions energy: -515.408 where: short stacking energy: -258.362 Base-Backbone interact. energy: 1.159 local terms energy: -280.259241 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -71.887 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -752.999243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.999243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.599243 (E_RNA) where: Base-Base interactions energy: -475.765 where: short stacking energy: -214.778 Base-Backbone interact. energy: 0.311 local terms energy: -263.145227 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -51.020 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: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -693.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.149043 (E_RNA) where: Base-Base interactions energy: -455.836 where: short stacking energy: -211.759 Base-Backbone interact. energy: -2.453 local terms energy: -233.859685 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -699.174468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974468 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -182.125 Base-Backbone interact. energy: -2.509 local terms energy: -208.319386 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -702.042730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.042730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242730 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.350 local terms energy: -213.551193 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -610.283064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.283064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.883064 (E_RNA) where: Base-Base interactions energy: -341.553 where: short stacking energy: -160.996 Base-Backbone interact. energy: 0.734 local terms energy: -192.064479 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -22.993 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -514.307073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.307073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.707073 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.715 local terms energy: -196.694668 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -552.904510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.104510 (E_RNA) where: Base-Base interactions energy: -298.374 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.822 local terms energy: -179.907928 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -16.289 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -472.101719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.101719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.701719 (E_RNA) where: Base-Base interactions energy: -233.542 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.708 local terms energy: -169.451719 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -20.888 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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -971.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.600892 (E_RNA) where: Base-Base interactions energy: -588.030 where: short stacking energy: -263.741 Base-Backbone interact. energy: -0.004 local terms energy: -277.567170 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -70.043 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -914.843371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.843371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.843371 (E_RNA) where: Base-Base interactions energy: -524.288 where: short stacking energy: -257.702 Base-Backbone interact. energy: -1.781 local terms energy: -280.775221 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -726.175441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.175441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.775441 (E_RNA) where: Base-Base interactions energy: -455.914 where: short stacking energy: -233.310 Base-Backbone interact. energy: -0.828 local terms energy: -255.033357 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -58.769 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -719.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.613002 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -185.260 Base-Backbone interact. energy: 1.288 local terms energy: -230.834782 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -646.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.009619 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -186.684 Base-Backbone interact. energy: 0.136 local terms energy: -239.303978 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -53.176 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -729.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.040722 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -181.919 Base-Backbone interact. energy: -0.549 local terms energy: -223.603098 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -40.725 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -642.074400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874400 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.247 local terms energy: -227.450674 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -40.379 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: 25 Temperature: 1.250000 Total energy: -579.887904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087904 (E_RNA) where: Base-Base interactions energy: -300.172 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.440 local terms energy: -205.476336 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -33.645 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -494.275296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.275296 (E_RNA) where: Base-Base interactions energy: -248.819 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.423 local terms energy: -191.033154 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -19.195 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -480.686407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.686407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.086407 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.707 local terms energy: -170.032355 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -964.495846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.495846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.895846 (E_RNA) where: Base-Base interactions energy: -558.972 where: short stacking energy: -260.834 Base-Backbone interact. energy: -0.678 local terms energy: -302.246136 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -75.633 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -903.313178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.313178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.313178 (E_RNA) where: Base-Base interactions energy: -516.857 where: short stacking energy: -246.444 Base-Backbone interact. energy: -0.191 local terms energy: -278.264576 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -776.818356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.818356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.418356 (E_RNA) where: Base-Base interactions energy: -481.984 where: short stacking energy: -234.596 Base-Backbone interact. energy: -0.431 local terms energy: -280.002860 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -71.382 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -707.999511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.999511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999511 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -177.106 Base-Backbone interact. energy: -0.852 local terms energy: -222.568788 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -35.217 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -765.311163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.311163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.111163 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -189.111 Base-Backbone interact. energy: 0.280 local terms energy: -241.340356 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -601.980268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180268 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -186.659 Base-Backbone interact. energy: -0.395 local terms energy: -204.684271 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -45.204 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -568.520203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.120203 (E_RNA) where: Base-Base interactions energy: -303.705 where: short stacking energy: -142.374 Base-Backbone interact. energy: -1.318 local terms energy: -186.096839 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -15.050 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -586.191277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991277 (E_RNA) where: Base-Base interactions energy: -298.069 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.897 local terms energy: -208.026065 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -500.010517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.210517 (E_RNA) where: Base-Base interactions energy: -246.618 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.850 local terms energy: -187.742576 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -22.380 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -470.150860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.750860 (E_RNA) where: Base-Base interactions energy: -221.507 where: short stacking energy: -104.787 Base-Backbone interact. energy: 3.367 local terms energy: -174.611092 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -981.655788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.655788 (E_RNA) where: Base-Base interactions energy: -587.053 where: short stacking energy: -269.786 Base-Backbone interact. energy: -0.943 local terms energy: -285.659128 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -80.399 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -900.189771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.189771 (E_RNA) where: Base-Base interactions energy: -517.308 where: short stacking energy: -249.521 Base-Backbone interact. energy: -0.205 local terms energy: -274.677087 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -769.037326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.637326 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -225.299 Base-Backbone interact. energy: -2.279 local terms energy: -273.630927 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -64.504 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -774.691556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.691556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.491556 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -216.847 Base-Backbone interact. energy: 3.794 local terms energy: -239.987016 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -683.904426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.904426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.904426 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -179.917 Base-Backbone interact. energy: 0.207 local terms energy: -196.684601 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -31.813 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -595.626971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226971 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -173.367 Base-Backbone interact. energy: 3.485 local terms energy: -229.546657 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -557.054691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654691 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -141.569 Base-Backbone interact. energy: -1.837 local terms energy: -182.957087 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -19.878 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -576.418739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218739 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.172 local terms energy: -184.754729 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -552.570523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.570523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370523 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -124.976 Base-Backbone interact. energy: 0.467 local terms energy: -187.662833 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -488.375797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.375797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.575797 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.647 local terms energy: -149.752108 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -11.465 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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -999.419829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.419829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.219829 (E_RNA) where: Base-Base interactions energy: -592.251 where: short stacking energy: -281.657 Base-Backbone interact. energy: -1.007 local terms energy: -299.961212 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -897.294758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.294758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.294758 (E_RNA) where: Base-Base interactions energy: -527.441 where: short stacking energy: -258.056 Base-Backbone interact. energy: -0.382 local terms energy: -261.471967 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -826.321010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.321010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.121010 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -230.791 Base-Backbone interact. energy: 1.194 local terms energy: -272.209107 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -64.980 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -732.788014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.788014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.388014 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -214.052 Base-Backbone interact. energy: -1.542 local terms energy: -264.244028 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -65.791 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -677.290131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.290131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490131 (E_RNA) where: Base-Base interactions energy: -358.473 where: short stacking energy: -165.226 Base-Backbone interact. energy: 1.067 local terms energy: -219.084752 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -30.776 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -599.772613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772613 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -153.994 Base-Backbone interact. energy: -3.888 local terms energy: -224.049314 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -33.197 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -603.599380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399380 (E_RNA) where: Base-Base interactions energy: -316.442 where: short stacking energy: -140.998 Base-Backbone interact. energy: 2.162 local terms energy: -210.119364 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -27.943 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: 28 Temperature: 1.250000 Total energy: -558.952681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.752681 (E_RNA) where: Base-Base interactions energy: -299.950 where: short stacking energy: -116.947 Base-Backbone interact. energy: 1.363 local terms energy: -181.166066 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -565.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694413 (E_RNA) where: Base-Base interactions energy: -273.227 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.167 local terms energy: -213.300078 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -26.490 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -502.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.372185 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -113.814 Base-Backbone interact. energy: 3.570 local terms energy: -172.798360 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -988.955898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.955898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.755898 (E_RNA) where: Base-Base interactions energy: -594.771 where: short stacking energy: -282.855 Base-Backbone interact. energy: 1.036 local terms energy: -289.020343 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -84.039 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -864.995644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.995644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.995644 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -247.845 Base-Backbone interact. energy: -1.352 local terms energy: -262.093625 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -888.842277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.842277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.642277 (E_RNA) where: Base-Base interactions energy: -502.911 where: short stacking energy: -241.590 Base-Backbone interact. energy: -0.714 local terms energy: -279.018037 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -71.901 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -733.936331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.936331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.136331 (E_RNA) where: Base-Base interactions energy: -455.252 where: short stacking energy: -210.459 Base-Backbone interact. energy: -0.925 local terms energy: -266.959066 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -67.890 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -708.774924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.774924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.774924 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.472 local terms energy: -232.662196 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -39.901 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -602.775012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775012 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -163.581 Base-Backbone interact. energy: 0.272 local terms energy: -221.940402 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -40.209 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -598.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654259 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -144.183 Base-Backbone interact. energy: -1.909 local terms energy: -205.566402 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -26.649 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -585.738317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.538317 (E_RNA) where: Base-Base interactions energy: -309.941 where: short stacking energy: -153.706 Base-Backbone interact. energy: 3.343 local terms energy: -199.940361 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -33.361 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -523.251996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051996 (E_RNA) where: Base-Base interactions energy: -263.982 where: short stacking energy: -115.402 Base-Backbone interact. energy: -1.252 local terms energy: -178.817725 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -27.295 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -549.713479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.313479 (E_RNA) where: Base-Base interactions energy: -308.154 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.907 local terms energy: -145.252051 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1002.191211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.191211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.191211 (E_RNA) where: Base-Base interactions energy: -599.384 where: short stacking energy: -289.662 Base-Backbone interact. energy: -1.141 local terms energy: -293.665745 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -875.196631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.196631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.396631 (E_RNA) where: Base-Base interactions energy: -491.301 where: short stacking energy: -241.800 Base-Backbone interact. energy: -2.371 local terms energy: -280.725078 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -71.935 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -873.023656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.023656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023656 (E_RNA) where: Base-Base interactions energy: -495.503 where: short stacking energy: -229.849 Base-Backbone interact. energy: 4.243 local terms energy: -273.763628 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -68.862 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -722.638507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.638507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238507 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -202.138 Base-Backbone interact. energy: -2.513 local terms energy: -265.738986 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -58.116 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -720.048955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.048955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.048955 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.167 local terms energy: -213.601268 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -38.919 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -629.245319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.245319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.045319 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -170.679 Base-Backbone interact. energy: 0.952 local terms energy: -239.048434 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -44.197 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -623.826001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.826001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.626001 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.672 local terms energy: -223.889516 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -30.630 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -584.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.782769 (E_RNA) where: Base-Base interactions energy: -312.586 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.355 local terms energy: -193.841842 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -23.413 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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -569.435719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.435719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235719 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -151.828 Base-Backbone interact. energy: -1.003 local terms energy: -159.732871 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -536.411140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.411140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.011140 (E_RNA) where: Base-Base interactions energy: -280.735 where: short stacking energy: -121.655 Base-Backbone interact. energy: 0.354 local terms energy: -178.629802 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -997.379040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.379040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.179040 (E_RNA) where: Base-Base interactions energy: -595.239 where: short stacking energy: -289.643 Base-Backbone interact. energy: -0.536 local terms energy: -295.404909 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -930.796619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.796619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.796619 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -260.668 Base-Backbone interact. energy: -0.548 local terms energy: -302.389640 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -80.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -854.706585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.506585 (E_RNA) where: Base-Base interactions energy: -476.116 where: short stacking energy: -248.522 Base-Backbone interact. energy: -1.377 local terms energy: -271.013015 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -74.503 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -763.863719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.863719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.663719 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -182.148 Base-Backbone interact. energy: -0.214 local terms energy: -241.953947 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -677.311187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.311187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.311187 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -187.854 Base-Backbone interact. energy: -1.375 local terms energy: -240.752007 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -633.381457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.381457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981457 (E_RNA) where: Base-Base interactions energy: -340.789 where: short stacking energy: -164.936 Base-Backbone interact. energy: 1.522 local terms energy: -216.714463 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -605.637254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637254 (E_RNA) where: Base-Base interactions energy: -373.507 where: short stacking energy: -163.356 Base-Backbone interact. energy: -1.311 local terms energy: -212.818763 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -36.968 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -602.155351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155351 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -154.174 Base-Backbone interact. energy: 1.559 local terms energy: -201.494699 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -34.015 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: 31 Temperature: 1.300000 Total energy: -582.664270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264270 (E_RNA) where: Base-Base interactions energy: -291.841 where: short stacking energy: -113.621 Base-Backbone interact. energy: -1.992 local terms energy: -184.430926 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -9.429 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -536.424309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.424309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.224309 (E_RNA) where: Base-Base interactions energy: -292.582 where: short stacking energy: -119.449 Base-Backbone interact. energy: 1.637 local terms energy: -166.279479 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -23.711 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -996.227869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.227869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.227869 (E_RNA) where: Base-Base interactions energy: -589.421 where: short stacking energy: -272.417 Base-Backbone interact. energy: -1.629 local terms energy: -297.177452 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -83.313 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -924.137616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.137616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.137616 (E_RNA) where: Base-Base interactions energy: -537.063 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.770 local terms energy: -278.304208 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -849.098927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.098927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.898927 (E_RNA) where: Base-Base interactions energy: -466.474 where: short stacking energy: -227.556 Base-Backbone interact. energy: -0.536 local terms energy: -275.888338 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -70.284 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -796.325366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.325366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.325366 (E_RNA) where: Base-Base interactions energy: -459.166 where: short stacking energy: -215.015 Base-Backbone interact. energy: -1.288 local terms energy: -227.871605 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -53.862 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: 32 Temperature: 1.100000 Total energy: -690.572357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.572357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.372357 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -191.366 Base-Backbone interact. energy: -0.275 local terms energy: -232.429142 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -39.639 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -647.894019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.894019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.894019 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -186.393 Base-Backbone interact. energy: -0.301 local terms energy: -228.915921 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -50.741 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -626.992692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.992692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592692 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -193.008 Base-Backbone interact. energy: 0.556 local terms energy: -201.113065 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -46.421 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -548.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.661681 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -143.106 Base-Backbone interact. energy: -1.208 local terms energy: -203.259171 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -38.168 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -558.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574703 (E_RNA) where: Base-Base interactions energy: -285.151 where: short stacking energy: -136.893 Base-Backbone interact. energy: 3.243 local terms energy: -200.667125 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -30.916 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -555.770727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.570727 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -112.345 Base-Backbone interact. energy: -0.412 local terms energy: -172.755942 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -14.017 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1007.998143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.998143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.798143 (E_RNA) where: Base-Base interactions energy: -601.411 where: short stacking energy: -288.721 Base-Backbone interact. energy: -1.347 local terms energy: -299.040522 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -895.138067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.138067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.138067 (E_RNA) where: Base-Base interactions energy: -523.897 where: short stacking energy: -259.800 Base-Backbone interact. energy: 2.331 local terms energy: -265.572055 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -901.481340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.481340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.281340 (E_RNA) where: Base-Base interactions energy: -513.823 where: short stacking energy: -240.966 Base-Backbone interact. energy: -1.305 local terms energy: -280.152699 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -65.395 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -795.851690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.851690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.851690 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -198.677 Base-Backbone interact. energy: 3.840 local terms energy: -244.622600 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -45.899 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: 33 Temperature: 1.100000 Total energy: -654.574722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.574722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374722 (E_RNA) where: Base-Base interactions energy: -354.944 where: short stacking energy: -156.783 Base-Backbone interact. energy: 1.329 local terms energy: -221.759172 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -33.751 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -641.559889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.559889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359889 (E_RNA) where: Base-Base interactions energy: -344.106 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.563 local terms energy: -217.690603 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -37.121 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -578.843099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043099 (E_RNA) where: Base-Base interactions energy: -347.225 where: short stacking energy: -149.201 Base-Backbone interact. energy: -1.079 local terms energy: -201.738977 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -567.462671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862671 (E_RNA) where: Base-Base interactions energy: -297.746 where: short stacking energy: -140.905 Base-Backbone interact. energy: 0.180 local terms energy: -194.296532 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -25.117 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: 33 Temperature: 1.300000 Total energy: -430.491529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.491529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.291529 (E_RNA) where: Base-Base interactions energy: -213.855 where: short stacking energy: -102.868 Base-Backbone interact. energy: -1.976 local terms energy: -198.460421 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -21.982 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -572.788791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.788791 (E_RNA) where: Base-Base interactions energy: -283.179 where: short stacking energy: -129.516 Base-Backbone interact. energy: 1.198 local terms energy: -200.806961 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -24.671 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1000.143530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.143530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.943530 (E_RNA) where: Base-Base interactions energy: -594.592 where: short stacking energy: -280.112 Base-Backbone interact. energy: -0.925 local terms energy: -298.426609 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -79.703 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -904.485806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.485806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.285806 (E_RNA) where: Base-Base interactions energy: -540.346 where: short stacking energy: -237.479 Base-Backbone interact. energy: -0.608 local terms energy: -257.331325 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -907.036963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.036963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.036963 (E_RNA) where: Base-Base interactions energy: -522.469 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.158 local terms energy: -275.409771 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -62.139 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -853.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.168833 (E_RNA) where: Base-Base interactions energy: -482.701 where: short stacking energy: -232.354 Base-Backbone interact. energy: -1.202 local terms energy: -261.265925 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -60.029 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: 34 Temperature: 1.100000 Total energy: -663.973262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.973262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573262 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -191.453 Base-Backbone interact. energy: -1.073 local terms energy: -229.838979 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -49.162 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -632.018600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.018600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418600 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -154.060 Base-Backbone interact. energy: 1.660 local terms energy: -214.971442 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -31.417 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -610.402117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202117 (E_RNA) where: Base-Base interactions energy: -335.269 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.786 local terms energy: -195.147830 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -29.512 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -537.882718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.682718 (E_RNA) where: Base-Base interactions energy: -299.703 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.926 local terms energy: -194.054510 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -32.368 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -585.856032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.656032 (E_RNA) where: Base-Base interactions energy: -316.652 where: short stacking energy: -122.086 Base-Backbone interact. energy: 0.097 local terms energy: -172.100984 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -374.966068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.966068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.566068 (E_RNA) where: Base-Base interactions energy: -188.407 where: short stacking energy: -82.091 Base-Backbone interact. energy: -0.514 local terms energy: -153.645485 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: 3.200 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -993.954314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.954314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.954314 (E_RNA) where: Base-Base interactions energy: -610.779 where: short stacking energy: -279.526 Base-Backbone interact. energy: 0.215 local terms energy: -275.390286 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -904.470149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.470149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.270149 (E_RNA) where: Base-Base interactions energy: -504.354 where: short stacking energy: -234.818 Base-Backbone interact. energy: -1.386 local terms energy: -292.529730 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -901.889248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.889248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.889248 (E_RNA) where: Base-Base interactions energy: -513.322 where: short stacking energy: -235.942 Base-Backbone interact. energy: -1.244 local terms energy: -279.322571 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -821.614663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.614663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.214663 (E_RNA) where: Base-Base interactions energy: -481.974 where: short stacking energy: -219.632 Base-Backbone interact. energy: 0.903 local terms energy: -236.143234 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -58.687 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -694.485535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.485535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.085535 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -202.446 Base-Backbone interact. energy: -0.793 local terms energy: -238.177672 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -49.268 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -603.284787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084787 (E_RNA) where: Base-Base interactions energy: -317.389 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.017 local terms energy: -206.678998 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -22.494 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -601.505053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.505053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.905053 (E_RNA) where: Base-Base interactions energy: -321.017 where: short stacking energy: -151.934 Base-Backbone interact. energy: 1.649 local terms energy: -206.537055 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -37.359 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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -603.412458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412458 (E_RNA) where: Base-Base interactions energy: -311.045 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.555 local terms energy: -192.811895 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -487.787070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.187070 (E_RNA) where: Base-Base interactions energy: -271.024 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.406 local terms energy: -176.756900 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -27.562 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -413.271470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.271470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.071470 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -97.093 Base-Backbone interact. energy: -1.708 local terms energy: -151.995974 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -994.512446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.512446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.512446 (E_RNA) where: Base-Base interactions energy: -583.412 where: short stacking energy: -270.045 Base-Backbone interact. energy: -1.602 local terms energy: -301.499001 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -883.505315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.505315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.505315 (E_RNA) where: Base-Base interactions energy: -509.891 where: short stacking energy: -238.238 Base-Backbone interact. energy: 0.939 local terms energy: -266.553347 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -903.899318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.899318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.699318 (E_RNA) where: Base-Base interactions energy: -504.131 where: short stacking energy: -259.601 Base-Backbone interact. energy: -1.083 local terms energy: -292.485454 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -78.185 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -830.932776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.932776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.732776 (E_RNA) where: Base-Base interactions energy: -482.917 where: short stacking energy: -221.132 Base-Backbone interact. energy: -0.687 local terms energy: -241.128607 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -695.410940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.410940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.210940 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -201.516 Base-Backbone interact. energy: -0.130 local terms energy: -233.548071 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -47.859 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -669.795420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.795420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395420 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -187.983 Base-Backbone interact. energy: -1.003 local terms energy: -242.699610 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -616.098974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.098974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.098974 (E_RNA) where: Base-Base interactions energy: -340.523 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.983 local terms energy: -175.592580 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -12.832 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: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -578.398486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.798486 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -132.742 Base-Backbone interact. energy: 1.050 local terms energy: -187.603945 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -19.445 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: 36 Temperature: 1.300000 Total energy: -446.509546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.509546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.509546 (E_RNA) where: Base-Base interactions energy: -231.735 where: short stacking energy: -111.928 Base-Backbone interact. energy: 2.254 local terms energy: -172.028477 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -455.510844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.510844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.310844 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -128.393 Base-Backbone interact. energy: -3.333 local terms energy: -169.538919 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -989.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.915223 (E_RNA) where: Base-Base interactions energy: -577.990 where: short stacking energy: -273.411 Base-Backbone interact. energy: -0.245 local terms energy: -303.680317 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -907.739571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.739571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.739571 (E_RNA) where: Base-Base interactions energy: -518.089 where: short stacking energy: -247.440 Base-Backbone interact. energy: -0.684 local terms energy: -280.966369 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -856.165309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.165309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.165309 (E_RNA) where: Base-Base interactions energy: -479.900 where: short stacking energy: -224.129 Base-Backbone interact. energy: -1.464 local terms energy: -266.800425 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -838.665767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.665767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.665767 (E_RNA) where: Base-Base interactions energy: -482.375 where: short stacking energy: -222.150 Base-Backbone interact. energy: -0.909 local terms energy: -247.381489 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -63.256 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: 37 Temperature: 1.100000 Total energy: -702.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.692779 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -197.680 Base-Backbone interact. energy: -0.562 local terms energy: -246.133044 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -52.060 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -669.828646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.828646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628646 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -184.383 Base-Backbone interact. energy: 0.274 local terms energy: -221.952474 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -45.520 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -645.950592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.950592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950592 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -157.416 Base-Backbone interact. energy: 3.105 local terms energy: -190.419036 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -23.349 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -632.205857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.205857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205857 (E_RNA) where: Base-Base interactions energy: -335.023 where: short stacking energy: -144.386 Base-Backbone interact. energy: 0.405 local terms energy: -198.587656 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -400.672997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.672997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272997 (E_RNA) where: Base-Base interactions energy: -182.196 where: short stacking energy: -101.398 Base-Backbone interact. energy: 0.948 local terms energy: -178.024856 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -8.680 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -470.168010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.168010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.168010 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -97.601 Base-Backbone interact. energy: 1.734 local terms energy: -167.555091 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -9.407 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -996.928495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.928495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.728495 (E_RNA) where: Base-Base interactions energy: -603.340 where: short stacking energy: -283.948 Base-Backbone interact. energy: -3.925 local terms energy: -283.463716 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -916.620914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.620914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.620914 (E_RNA) where: Base-Base interactions energy: -531.002 where: short stacking energy: -267.691 Base-Backbone interact. energy: -0.799 local terms energy: -276.819789 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -861.402601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.402601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.402601 (E_RNA) where: Base-Base interactions energy: -503.963 where: short stacking energy: -247.390 Base-Backbone interact. energy: -0.327 local terms energy: -249.112416 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -835.564547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.564547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.564547 (E_RNA) where: Base-Base interactions energy: -471.620 where: short stacking energy: -236.691 Base-Backbone interact. energy: -0.609 local terms energy: -255.336225 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -64.098 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: 38 Temperature: 1.100000 Total energy: -694.971421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.971421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.771421 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -198.793 Base-Backbone interact. energy: -0.986 local terms energy: -233.575422 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -47.974 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -655.065600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.065600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665600 (E_RNA) where: Base-Base interactions energy: -349.746 where: short stacking energy: -179.035 Base-Backbone interact. energy: -1.672 local terms energy: -226.247854 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -688.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016700 (E_RNA) where: Base-Base interactions energy: -355.558 where: short stacking energy: -158.647 Base-Backbone interact. energy: -1.320 local terms energy: -225.138847 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -26.275 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -612.394965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.594965 (E_RNA) where: Base-Base interactions energy: -332.368 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.612 local terms energy: -178.615217 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -15.865 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: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -503.440768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.640768 (E_RNA) where: Base-Base interactions energy: -263.306 where: short stacking energy: -121.627 Base-Backbone interact. energy: -2.304 local terms energy: -173.030412 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -21.347 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -397.187366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.187366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787366 (E_RNA) where: Base-Base interactions energy: -174.304 where: short stacking energy: -91.170 Base-Backbone interact. energy: 0.359 local terms energy: -181.842506 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -17.242 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -984.035443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.035443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.835443 (E_RNA) where: Base-Base interactions energy: -585.136 where: short stacking energy: -263.108 Base-Backbone interact. energy: -2.318 local terms energy: -290.382138 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -911.372532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.372532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.372532 (E_RNA) where: Base-Base interactions energy: -513.362 where: short stacking energy: -246.010 Base-Backbone interact. energy: -0.458 local terms energy: -289.552456 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -892.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.934260 (E_RNA) where: Base-Base interactions energy: -523.126 where: short stacking energy: -247.608 Base-Backbone interact. energy: -0.682 local terms energy: -261.125633 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -836.877571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.477571 (E_RNA) where: Base-Base interactions energy: -477.652 where: short stacking energy: -230.250 Base-Backbone interact. energy: -0.910 local terms energy: -253.915718 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -57.090 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -702.052748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.052748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452748 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -198.799 Base-Backbone interact. energy: -0.007 local terms energy: -237.252366 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -55.082 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -635.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049798 (E_RNA) where: Base-Base interactions energy: -338.769 where: short stacking energy: -181.688 Base-Backbone interact. energy: -0.628 local terms energy: -218.653372 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -652.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894960 (E_RNA) where: Base-Base interactions energy: -353.161 where: short stacking energy: -151.902 Base-Backbone interact. energy: 4.207 local terms energy: -198.940545 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.161 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -623.301306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.301306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301306 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -163.827 Base-Backbone interact. energy: -3.671 local terms energy: -172.178475 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -529.529392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.929392 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -130.700 Base-Backbone interact. energy: 4.656 local terms energy: -180.867322 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -10.664 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: 39 Temperature: 1.350000 Total energy: -400.689750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.689750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.889750 (E_RNA) where: Base-Base interactions energy: -185.653 where: short stacking energy: -83.246 Base-Backbone interact. energy: 0.915 local terms energy: -151.151429 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: 4.042 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -998.155877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.155877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.155877 (E_RNA) where: Base-Base interactions energy: -595.360 where: short stacking energy: -282.119 Base-Backbone interact. energy: -0.386 local terms energy: -294.409998 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -82.345 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -920.517629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.517629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.517629 (E_RNA) where: Base-Base interactions energy: -522.025 where: short stacking energy: -258.582 Base-Backbone interact. energy: -1.116 local terms energy: -289.376297 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -81.342 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -897.052837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.052837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.852837 (E_RNA) where: Base-Base interactions energy: -511.055 where: short stacking energy: -252.430 Base-Backbone interact. energy: -1.647 local terms energy: -278.150748 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -80.377 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -815.393377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.193377 (E_RNA) where: Base-Base interactions energy: -466.829 where: short stacking energy: -215.980 Base-Backbone interact. energy: -1.238 local terms energy: -241.126774 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -688.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885086 (E_RNA) where: Base-Base interactions energy: -374.415 where: short stacking energy: -192.681 Base-Backbone interact. energy: -0.777 local terms energy: -233.693365 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -47.971 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -645.001870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.001870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801870 (E_RNA) where: Base-Base interactions energy: -335.808 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.581 local terms energy: -229.413130 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -38.959 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -712.938962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.938962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.138962 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -183.746 Base-Backbone interact. energy: -0.914 local terms energy: -206.178508 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -34.558 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -608.835358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.035358 (E_RNA) where: Base-Base interactions energy: -316.538 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.167 local terms energy: -191.329705 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -18.323 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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -542.806873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.206873 (E_RNA) where: Base-Base interactions energy: -287.464 where: short stacking energy: -131.978 Base-Backbone interact. energy: 1.618 local terms energy: -172.361585 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -17.242 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: 40 Temperature: 1.350000 Total energy: -454.574728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.574728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.574728 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -126.622 Base-Backbone interact. energy: 1.245 local terms energy: -145.302453 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -11.290 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -997.723243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.723243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.523243 (E_RNA) where: Base-Base interactions energy: -591.569 where: short stacking energy: -292.716 Base-Backbone interact. energy: -0.345 local terms energy: -299.608964 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -920.095704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.095704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.095704 (E_RNA) where: Base-Base interactions energy: -520.312 where: short stacking energy: -249.622 Base-Backbone interact. energy: 0.534 local terms energy: -292.317027 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -899.706585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.506585 (E_RNA) where: Base-Base interactions energy: -519.499 where: short stacking energy: -249.179 Base-Backbone interact. energy: 0.904 local terms energy: -274.910742 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -80.755 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -789.952662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.952662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.952662 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -202.354 Base-Backbone interact. energy: 1.597 local terms energy: -249.183134 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -52.325 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -683.115813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715813 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -198.709 Base-Backbone interact. energy: -0.373 local terms energy: -245.823720 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -45.666 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -733.507749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.507749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.107749 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -184.495 Base-Backbone interact. energy: -0.843 local terms energy: -214.795782 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -32.189 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -682.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644128 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -183.610 Base-Backbone interact. energy: -0.939 local terms energy: -226.891472 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -39.362 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -624.967435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.967435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967435 (E_RNA) where: Base-Base interactions energy: -333.736 where: short stacking energy: -140.827 Base-Backbone interact. energy: -1.053 local terms energy: -200.178675 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -537.062999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.862999 (E_RNA) where: Base-Base interactions energy: -280.456 where: short stacking energy: -116.568 Base-Backbone interact. energy: -3.020 local terms energy: -156.387036 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -433.246911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.246911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246911 (E_RNA) where: Base-Base interactions energy: -204.315 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.698 local terms energy: -165.233584 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -9.972 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -992.154528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.154528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.154528 (E_RNA) where: Base-Base interactions energy: -589.152 where: short stacking energy: -288.914 Base-Backbone interact. energy: -1.168 local terms energy: -293.835063 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -919.289433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.289433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.889433 (E_RNA) where: Base-Base interactions energy: -530.913 where: short stacking energy: -261.459 Base-Backbone interact. energy: -0.694 local terms energy: -283.282898 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -928.043904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.043904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.043904 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -258.568 Base-Backbone interact. energy: -0.564 local terms energy: -289.901146 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -79.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -818.148256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.148256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.148256 (E_RNA) where: Base-Base interactions energy: -471.378 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.335 local terms energy: -238.435945 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -54.533 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: 42 Temperature: 1.100000 Total energy: -733.193440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.193440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.793440 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -194.991 Base-Backbone interact. energy: -1.081 local terms energy: -225.506390 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -46.260 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -660.142931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.142931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942931 (E_RNA) where: Base-Base interactions energy: -349.417 where: short stacking energy: -183.010 Base-Backbone interact. energy: -0.387 local terms energy: -231.138271 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -39.430 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -694.125369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.125369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325369 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -167.467 Base-Backbone interact. energy: -2.355 local terms energy: -218.668788 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -34.725 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -623.769316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.769316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569316 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -174.232 Base-Backbone interact. energy: 4.752 local terms energy: -221.844603 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -42.138 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -582.984624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384624 (E_RNA) where: Base-Base interactions energy: -307.707 where: short stacking energy: -135.933 Base-Backbone interact. energy: -1.197 local terms energy: -180.480997 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -24.138 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: 42 Temperature: 1.350000 Total energy: -461.906022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.906022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906022 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -114.322 Base-Backbone interact. energy: 0.563 local terms energy: -173.323557 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -14.570 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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -989.422324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.422324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.422324 (E_RNA) where: Base-Base interactions energy: -590.735 where: short stacking energy: -275.373 Base-Backbone interact. energy: 0.493 local terms energy: -291.179479 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -912.411336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.411336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.211336 (E_RNA) where: Base-Base interactions energy: -538.909 where: short stacking energy: -254.152 Base-Backbone interact. energy: -0.833 local terms energy: -266.468911 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -918.797901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.797901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.797901 (E_RNA) where: Base-Base interactions energy: -531.816 where: short stacking energy: -267.010 Base-Backbone interact. energy: 0.493 local terms energy: -279.474907 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -813.807675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.807675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.807675 (E_RNA) where: Base-Base interactions energy: -452.484 where: short stacking energy: -204.420 Base-Backbone interact. energy: 1.254 local terms energy: -254.577310 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -46.284 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: 43 Temperature: 1.100000 Total energy: -781.961172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.961172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.961172 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -178.125 Base-Backbone interact. energy: -0.403 local terms energy: -250.350158 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -46.062 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -724.208901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.208901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.608901 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -182.469 Base-Backbone interact. energy: 1.905 local terms energy: -231.804910 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -616.857668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.857668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457668 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -147.677 Base-Backbone interact. energy: 0.378 local terms energy: -221.205357 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -21.549 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -581.411414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811414 (E_RNA) where: Base-Base interactions energy: -292.668 where: short stacking energy: -146.105 Base-Backbone interact. energy: -1.033 local terms energy: -212.110580 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -32.445 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: 43 Temperature: 1.300000 Total energy: -596.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362305 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.396 local terms energy: -192.281886 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.320 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: 43 Temperature: 1.350000 Total energy: -459.922935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.922935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.922935 (E_RNA) where: Base-Base interactions energy: -230.186 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.710 local terms energy: -166.026730 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -9.289 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1000.352722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.352722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.352722 (E_RNA) where: Base-Base interactions energy: -587.479 where: short stacking energy: -288.093 Base-Backbone interact. energy: -0.828 local terms energy: -304.045576 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -86.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -942.814649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.814649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.814649 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -266.334 Base-Backbone interact. energy: -0.392 local terms energy: -278.922207 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -924.474661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.474661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.474661 (E_RNA) where: Base-Base interactions energy: -528.722 where: short stacking energy: -267.891 Base-Backbone interact. energy: -0.479 local terms energy: -287.273828 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -84.238 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -833.127551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.127551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.127551 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -220.784 Base-Backbone interact. energy: 2.533 local terms energy: -260.126848 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -61.354 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: 44 Temperature: 1.100000 Total energy: -803.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.184160 (E_RNA) where: Base-Base interactions energy: -458.287 where: short stacking energy: -192.417 Base-Backbone interact. energy: -1.710 local terms energy: -239.187271 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -54.809 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -705.863312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.863312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663312 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -158.891 Base-Backbone interact. energy: -1.239 local terms energy: -212.685450 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -38.192 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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -595.454816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.054816 (E_RNA) where: Base-Base interactions energy: -309.958 where: short stacking energy: -151.723 Base-Backbone interact. energy: -1.978 local terms energy: -206.117992 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -28.009 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -574.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107539 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -147.893 Base-Backbone interact. energy: 0.749 local terms energy: -191.358553 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -26.130 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -555.743793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.743793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.943793 (E_RNA) where: Base-Base interactions energy: -299.600 where: short stacking energy: -155.055 Base-Backbone interact. energy: 1.821 local terms energy: -175.164946 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -32.780 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -478.768571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.768571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.568571 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.649 local terms energy: -162.138318 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -10.675 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1008.775889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.775889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.775889 (E_RNA) where: Base-Base interactions energy: -599.054 where: short stacking energy: -291.668 Base-Backbone interact. energy: -0.081 local terms energy: -301.640395 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -946.920592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.920592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.920592 (E_RNA) where: Base-Base interactions energy: -548.735 where: short stacking energy: -279.719 Base-Backbone interact. energy: -0.389 local terms energy: -289.796572 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -916.871141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.871141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.671141 (E_RNA) where: Base-Base interactions energy: -543.789 where: short stacking energy: -249.223 Base-Backbone interact. energy: -1.031 local terms energy: -265.851426 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -64.985 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -863.451405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.451405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.451405 (E_RNA) where: Base-Base interactions energy: -503.892 where: short stacking energy: -228.980 Base-Backbone interact. energy: 3.810 local terms energy: -255.369800 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -63.780 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -808.671825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.671825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.471825 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -213.179 Base-Backbone interact. energy: -0.979 local terms energy: -248.587415 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -717.776954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.776954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376954 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -168.047 Base-Backbone interact. energy: -1.885 local terms energy: -217.368832 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -35.084 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -590.354978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.154978 (E_RNA) where: Base-Base interactions energy: -307.247 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.819 local terms energy: -204.726434 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -24.434 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: 45 Temperature: 1.250000 Total energy: -563.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.941997 (E_RNA) where: Base-Base interactions energy: -295.753 where: short stacking energy: -132.360 Base-Backbone interact. energy: 0.013 local terms energy: -190.201721 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -26.105 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -575.509157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709157 (E_RNA) where: Base-Base interactions energy: -302.697 where: short stacking energy: -150.714 Base-Backbone interact. energy: 3.271 local terms energy: -193.283624 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -30.991 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -447.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.194215 (E_RNA) where: Base-Base interactions energy: -230.617 where: short stacking energy: -117.582 Base-Backbone interact. energy: 2.356 local terms energy: -155.934057 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -1.615 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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -996.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.221273 (E_RNA) where: Base-Base interactions energy: -582.772 where: short stacking energy: -284.336 Base-Backbone interact. energy: -0.078 local terms energy: -305.371006 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -942.672001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.672001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.672001 (E_RNA) where: Base-Base interactions energy: -546.856 where: short stacking energy: -266.600 Base-Backbone interact. energy: 0.158 local terms energy: -287.973852 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -913.087644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.687644 (E_RNA) where: Base-Base interactions energy: -534.255 where: short stacking energy: -256.476 Base-Backbone interact. energy: -0.027 local terms energy: -274.406263 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -857.511540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.511540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.311540 (E_RNA) where: Base-Base interactions energy: -491.169 where: short stacking energy: -223.848 Base-Backbone interact. energy: -1.375 local terms energy: -258.767651 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -778.161051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.161051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.161051 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -200.396 Base-Backbone interact. energy: 0.393 local terms energy: -229.447049 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -53.207 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -687.280971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.280971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680971 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -172.393 Base-Backbone interact. energy: -1.954 local terms energy: -200.304198 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -607.996651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596651 (E_RNA) where: Base-Base interactions energy: -316.767 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.843 local terms energy: -212.986483 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -25.506 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -577.206688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806688 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -143.734 Base-Backbone interact. energy: -1.039 local terms energy: -189.860472 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -24.649 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -578.393772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593772 (E_RNA) where: Base-Base interactions energy: -319.867 where: short stacking energy: -125.957 Base-Backbone interact. energy: 1.963 local terms energy: -159.689808 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -12.186 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -457.492772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.492772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.492772 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.978 local terms energy: -179.111446 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -5.736 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1014.142981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.142981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.142981 (E_RNA) where: Base-Base interactions energy: -601.822 where: short stacking energy: -299.930 Base-Backbone interact. energy: -0.066 local terms energy: -304.254755 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -939.655079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.655079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.655079 (E_RNA) where: Base-Base interactions energy: -544.480 where: short stacking energy: -277.649 Base-Backbone interact. energy: -1.110 local terms energy: -286.065595 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -917.456781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.456781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.456781 (E_RNA) where: Base-Base interactions energy: -536.586 where: short stacking energy: -259.454 Base-Backbone interact. energy: -0.520 local terms energy: -272.350909 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -861.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.705878 (E_RNA) where: Base-Base interactions energy: -495.059 where: short stacking energy: -230.892 Base-Backbone interact. energy: 0.375 local terms energy: -262.022065 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -62.422 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -767.026055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.826055 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -206.067 Base-Backbone interact. energy: 0.653 local terms energy: -239.596289 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -712.130279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.130279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130279 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -188.042 Base-Backbone interact. energy: 0.606 local terms energy: -196.052927 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -28.907 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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -619.362907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.362907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.962907 (E_RNA) where: Base-Base interactions energy: -321.371 where: short stacking energy: -163.877 Base-Backbone interact. energy: -1.005 local terms energy: -219.586939 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -30.215 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -585.995313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595313 (E_RNA) where: Base-Base interactions energy: -328.463 where: short stacking energy: -143.240 Base-Backbone interact. energy: -1.014 local terms energy: -179.117895 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -23.328 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -570.931107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.331107 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -121.915 Base-Backbone interact. energy: 1.770 local terms energy: -171.028260 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -14.191 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: 47 Temperature: 1.350000 Total energy: -458.605412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.605412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.805412 (E_RNA) where: Base-Base interactions energy: -212.443 where: short stacking energy: -103.273 Base-Backbone interact. energy: -1.457 local terms energy: -179.905473 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -10.779 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1009.610757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.610757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.410757 (E_RNA) where: Base-Base interactions energy: -614.294 where: short stacking energy: -294.874 Base-Backbone interact. energy: -0.899 local terms energy: -288.218418 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -940.672365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.672365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.672365 (E_RNA) where: Base-Base interactions energy: -544.019 where: short stacking energy: -269.183 Base-Backbone interact. energy: -1.307 local terms energy: -287.346292 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -81.749 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -861.801866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.801866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.801866 (E_RNA) where: Base-Base interactions energy: -490.452 where: short stacking energy: -238.353 Base-Backbone interact. energy: -0.911 local terms energy: -262.438528 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -909.676000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.676000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.676000 (E_RNA) where: Base-Base interactions energy: -522.010 where: short stacking energy: -244.692 Base-Backbone interact. energy: -1.593 local terms energy: -278.072363 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -75.322 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -793.510917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.510917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.310917 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -203.390 Base-Backbone interact. energy: -0.561 local terms energy: -236.007711 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -726.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.510925 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -181.522 Base-Backbone interact. energy: -1.529 local terms energy: -213.771828 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -42.165 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -638.217064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.217064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417064 (E_RNA) where: Base-Base interactions energy: -347.849 where: short stacking energy: -171.759 Base-Backbone interact. energy: 0.908 local terms energy: -217.475872 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -37.661 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -578.761477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561477 (E_RNA) where: Base-Base interactions energy: -308.302 where: short stacking energy: -148.683 Base-Backbone interact. energy: 0.571 local terms energy: -191.829995 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -31.007 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -579.640742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640742 (E_RNA) where: Base-Base interactions energy: -290.849 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.431 local terms energy: -189.360854 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -23.189 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -469.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.237383 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.715 local terms energy: -181.352222 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -11.970 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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -980.715113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.715113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.515113 (E_RNA) where: Base-Base interactions energy: -596.453 where: short stacking energy: -276.239 Base-Backbone interact. energy: -1.001 local terms energy: -277.061120 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -941.997636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.997636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.597636 (E_RNA) where: Base-Base interactions energy: -538.220 where: short stacking energy: -279.955 Base-Backbone interact. energy: -1.059 local terms energy: -298.318924 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -862.497005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.497005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.097005 (E_RNA) where: Base-Base interactions energy: -495.675 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.412 local terms energy: -262.010723 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -936.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.591541 (E_RNA) where: Base-Base interactions energy: -541.451 where: short stacking energy: -247.873 Base-Backbone interact. energy: -0.235 local terms energy: -293.905654 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -72.661 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -836.396866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.396866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.396866 (E_RNA) where: Base-Base interactions energy: -491.363 where: short stacking energy: -224.993 Base-Backbone interact. energy: -2.176 local terms energy: -234.858255 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -60.744 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -746.456239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.456239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.656239 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -191.389 Base-Backbone interact. energy: -1.401 local terms energy: -229.551466 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -632.475331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.475331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875331 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -167.138 Base-Backbone interact. energy: 1.477 local terms energy: -214.299820 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -35.514 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: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -625.459700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.459700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459700 (E_RNA) where: Base-Base interactions energy: -329.514 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.594 local terms energy: -206.540344 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -27.216 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -537.715329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.715329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.515329 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -124.891 Base-Backbone interact. energy: -2.215 local terms energy: -182.666022 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -14.656 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -464.576518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.576518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.776518 (E_RNA) where: Base-Base interactions energy: -228.838 where: short stacking energy: -94.420 Base-Backbone interact. energy: 0.046 local terms energy: -170.984939 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -10.761 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -990.726376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.726376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.726376 (E_RNA) where: Base-Base interactions energy: -595.205 where: short stacking energy: -275.804 Base-Backbone interact. energy: -1.495 local terms energy: -286.025765 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -946.401321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.401321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.401321 (E_RNA) where: Base-Base interactions energy: -546.000 where: short stacking energy: -275.085 Base-Backbone interact. energy: -0.577 local terms energy: -291.824469 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -942.975323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.975323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.975323 (E_RNA) where: Base-Base interactions energy: -558.757 where: short stacking energy: -256.966 Base-Backbone interact. energy: -0.279 local terms energy: -275.939321 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -839.117698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.117698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.717698 (E_RNA) where: Base-Base interactions energy: -491.682 where: short stacking energy: -242.936 Base-Backbone interact. energy: 1.458 local terms energy: -244.492954 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -62.041 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -856.275912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.075912 (E_RNA) where: Base-Base interactions energy: -485.717 where: short stacking energy: -207.801 Base-Backbone interact. energy: 1.356 local terms energy: -265.715779 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -771.850214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.850214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650214 (E_RNA) where: Base-Base interactions energy: -447.541 where: short stacking energy: -188.763 Base-Backbone interact. energy: 0.619 local terms energy: -218.727986 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -48.214 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -642.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014697 (E_RNA) where: Base-Base interactions energy: -343.361 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.779 local terms energy: -200.874666 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -29.924 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -560.059153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659153 (E_RNA) where: Base-Base interactions energy: -286.617 where: short stacking energy: -136.493 Base-Backbone interact. energy: -1.465 local terms energy: -194.576471 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -21.960 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -577.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.135861 (E_RNA) where: Base-Base interactions energy: -301.015 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.917 local terms energy: -196.204026 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -27.018 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -461.457637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.657637 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -113.102 Base-Backbone interact. energy: -1.488 local terms energy: -167.738259 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -15.297 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1002.696913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.696913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.696913 (E_RNA) where: Base-Base interactions energy: -603.605 where: short stacking energy: -278.437 Base-Backbone interact. energy: -0.901 local terms energy: -290.190762 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -82.938 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -969.417685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.417685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.417685 (E_RNA) where: Base-Base interactions energy: -562.657 where: short stacking energy: -272.266 Base-Backbone interact. energy: -0.895 local terms energy: -297.865267 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -86.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -929.357680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.357680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.157680 (E_RNA) where: Base-Base interactions energy: -532.054 where: short stacking energy: -270.329 Base-Backbone interact. energy: -0.543 local terms energy: -290.560468 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -75.665 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -826.457568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.457568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.457568 (E_RNA) where: Base-Base interactions energy: -482.787 where: short stacking energy: -213.815 Base-Backbone interact. energy: -1.295 local terms energy: -234.375613 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -56.408 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: 51 Temperature: 1.100000 Total energy: -799.974096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.974096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.974096 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -218.458 Base-Backbone interact. energy: -0.247 local terms energy: -249.497209 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -53.944 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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -704.186426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.186426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.786426 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -171.702 Base-Backbone interact. energy: 0.727 local terms energy: -210.580510 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -37.524 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -737.461463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.461463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.261463 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -197.785 Base-Backbone interact. energy: 0.448 local terms energy: -215.575772 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.329 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -579.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.157815 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -153.459 Base-Backbone interact. energy: -1.253 local terms energy: -178.302597 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -24.809 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -561.083053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.083053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883053 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.946 local terms energy: -168.304599 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -26.527 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -473.862230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.862230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.062230 (E_RNA) where: Base-Base interactions energy: -256.533 where: short stacking energy: -116.717 Base-Backbone interact. energy: 1.214 local terms energy: -153.742369 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -11.071 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -989.855930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.855930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.655930 (E_RNA) where: Base-Base interactions energy: -594.923 where: short stacking energy: -284.535 Base-Backbone interact. energy: -0.559 local terms energy: -288.173874 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -85.197 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -967.301314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.301314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.301314 (E_RNA) where: Base-Base interactions energy: -580.487 where: short stacking energy: -271.096 Base-Backbone interact. energy: -1.163 local terms energy: -277.651502 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -931.913187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.913187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.713187 (E_RNA) where: Base-Base interactions energy: -552.936 where: short stacking energy: -276.137 Base-Backbone interact. energy: 0.335 local terms energy: -273.112597 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -84.772 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -861.073304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.073304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.073304 (E_RNA) where: Base-Base interactions energy: -502.167 where: short stacking energy: -226.220 Base-Backbone interact. energy: 0.147 local terms energy: -251.052601 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -59.023 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: 52 Temperature: 1.100000 Total energy: -828.334237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.334237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134237 (E_RNA) where: Base-Base interactions energy: -469.217 where: short stacking energy: -228.105 Base-Backbone interact. energy: 0.123 local terms energy: -253.039671 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -697.151375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.151375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.151375 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.376 local terms energy: -222.470773 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -740.598306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.598306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.398306 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.543 local terms energy: -223.072928 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -49.794 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -599.050932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.450932 (E_RNA) where: Base-Base interactions energy: -300.312 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.266 local terms energy: -222.872898 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -34.018 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -544.312225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112225 (E_RNA) where: Base-Base interactions energy: -292.573 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.490 local terms energy: -172.048763 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -17.349 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -456.910691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.910691 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.743 local terms energy: -160.186187 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -11.243 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1002.057485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.057485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.857485 (E_RNA) where: Base-Base interactions energy: -591.035 where: short stacking energy: -284.898 Base-Backbone interact. energy: -0.560 local terms energy: -304.262695 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -953.370198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.370198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.170198 (E_RNA) where: Base-Base interactions energy: -540.175 where: short stacking energy: -273.865 Base-Backbone interact. energy: -1.052 local terms energy: -305.943011 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -975.253416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.253416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.253416 (E_RNA) where: Base-Base interactions energy: -579.581 where: short stacking energy: -277.519 Base-Backbone interact. energy: -0.328 local terms energy: -287.344474 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -82.703 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -862.628967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.628967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.428967 (E_RNA) where: Base-Base interactions energy: -504.699 where: short stacking energy: -240.709 Base-Backbone interact. energy: 0.538 local terms energy: -252.267479 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -848.866569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.866569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.266569 (E_RNA) where: Base-Base interactions energy: -488.065 where: short stacking energy: -237.295 Base-Backbone interact. energy: -0.235 local terms energy: -257.966523 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -67.189 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: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -763.098877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.098877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.698877 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -195.658 Base-Backbone interact. energy: -0.894 local terms energy: -245.197182 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -54.605 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -634.639287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.639287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839287 (E_RNA) where: Base-Base interactions energy: -343.144 where: short stacking energy: -145.480 Base-Backbone interact. energy: 2.741 local terms energy: -193.436541 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -28.062 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -588.075644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875644 (E_RNA) where: Base-Base interactions energy: -285.721 where: short stacking energy: -146.922 Base-Backbone interact. energy: 2.760 local terms energy: -225.914732 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -35.070 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -573.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478809 (E_RNA) where: Base-Base interactions energy: -312.891 where: short stacking energy: -152.810 Base-Backbone interact. energy: -1.922 local terms energy: -186.666106 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -34.382 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -468.475955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.475955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.675955 (E_RNA) where: Base-Base interactions energy: -235.741 where: short stacking energy: -107.604 Base-Backbone interact. energy: 0.613 local terms energy: -168.547868 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -0.054 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1008.869659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.869659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.869659 (E_RNA) where: Base-Base interactions energy: -595.124 where: short stacking energy: -283.042 Base-Backbone interact. energy: -0.849 local terms energy: -304.896715 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -945.530268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.530268 (E_RNA) where: Base-Base interactions energy: -541.029 where: short stacking energy: -273.628 Base-Backbone interact. energy: -0.121 local terms energy: -296.380465 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -950.033553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.033553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.033553 (E_RNA) where: Base-Base interactions energy: -560.414 where: short stacking energy: -268.030 Base-Backbone interact. energy: -0.218 local terms energy: -281.401408 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -858.651007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.651007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.651007 (E_RNA) where: Base-Base interactions energy: -494.184 where: short stacking energy: -232.705 Base-Backbone interact. energy: -0.209 local terms energy: -256.257489 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -60.846 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: 54 Temperature: 1.100000 Total energy: -828.943183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.943183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.743183 (E_RNA) where: Base-Base interactions energy: -470.476 where: short stacking energy: -228.639 Base-Backbone interact. energy: -1.206 local terms energy: -251.061344 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -755.083920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.083920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.083920 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -194.162 Base-Backbone interact. energy: 3.690 local terms energy: -226.429821 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -43.070 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -671.487595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.487595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287595 (E_RNA) where: Base-Base interactions energy: -350.834 where: short stacking energy: -146.781 Base-Backbone interact. energy: 2.156 local terms energy: -225.609618 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -25.734 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: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -607.509273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909273 (E_RNA) where: Base-Base interactions energy: -306.406 where: short stacking energy: -143.192 Base-Backbone interact. energy: 1.245 local terms energy: -226.747990 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -32.106 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: 54 Temperature: 1.300000 Total energy: -478.365263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.365263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.165263 (E_RNA) where: Base-Base interactions energy: -223.117 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.909 local terms energy: -184.139639 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -1.515 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -532.800353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.600353 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.738 local terms energy: -202.145146 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -13.976 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1010.358032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.158032 (E_RNA) where: Base-Base interactions energy: -607.664 where: short stacking energy: -288.660 Base-Backbone interact. energy: -0.723 local terms energy: -295.771433 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -992.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.847281 (E_RNA) where: Base-Base interactions energy: -600.648 where: short stacking energy: -289.923 Base-Backbone interact. energy: 0.172 local terms energy: -284.370754 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -897.863989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.863989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.863989 (E_RNA) where: Base-Base interactions energy: -511.426 where: short stacking energy: -248.854 Base-Backbone interact. energy: -0.647 local terms energy: -277.791592 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -858.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.023435 (E_RNA) where: Base-Base interactions energy: -490.675 where: short stacking energy: -244.264 Base-Backbone interact. energy: -0.986 local terms energy: -258.362467 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -70.333 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: 55 Temperature: 1.100000 Total energy: -811.890316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.890316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.690316 (E_RNA) where: Base-Base interactions energy: -459.616 where: short stacking energy: -215.525 Base-Backbone interact. energy: -1.155 local terms energy: -244.919493 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -728.148670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.148670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.148670 (E_RNA) where: Base-Base interactions energy: -388.279 where: short stacking energy: -169.964 Base-Backbone interact. energy: -1.396 local terms energy: -230.473244 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -41.349 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -656.520076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.520076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720076 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -170.123 Base-Backbone interact. energy: 2.017 local terms energy: -187.197729 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -29.009 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -617.608427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.608427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.808427 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.784 local terms energy: -194.024792 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -31.272 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: 55 Temperature: 1.300000 Total energy: -536.265195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.665195 (E_RNA) where: Base-Base interactions energy: -283.152 where: short stacking energy: -121.109 Base-Backbone interact. energy: 1.709 local terms energy: -170.222327 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -10.748 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -498.992917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.992917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.392917 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -112.686 Base-Backbone interact. energy: 0.676 local terms energy: -171.789611 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1002.496999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.296999 (E_RNA) where: Base-Base interactions energy: -592.484 where: short stacking energy: -272.474 Base-Backbone interact. energy: -1.125 local terms energy: -302.688397 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -957.321953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.321953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.321953 (E_RNA) where: Base-Base interactions energy: -573.603 where: short stacking energy: -274.701 Base-Backbone interact. energy: -0.856 local terms energy: -274.862196 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -940.383459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.383459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.383459 (E_RNA) where: Base-Base interactions energy: -541.020 where: short stacking energy: -266.763 Base-Backbone interact. energy: 1.027 local terms energy: -292.389773 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -884.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.016044 (E_RNA) where: Base-Base interactions energy: -498.165 where: short stacking energy: -243.192 Base-Backbone interact. energy: -0.375 local terms energy: -277.476913 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -71.760 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -714.302073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.302073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302073 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -176.567 Base-Backbone interact. energy: 0.200 local terms energy: -220.885954 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -38.096 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -805.521316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.321316 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -211.974 Base-Backbone interact. energy: -0.907 local terms energy: -255.823299 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -61.586 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -663.893122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.893122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493122 (E_RNA) where: Base-Base interactions energy: -350.977 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.478 local terms energy: -235.038771 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -43.714 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -654.275166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.275166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275166 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -168.273 Base-Backbone interact. energy: 4.706 local terms energy: -195.229141 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -547.677480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477480 (E_RNA) where: Base-Base interactions energy: -298.158 where: short stacking energy: -126.098 Base-Backbone interact. energy: 0.372 local terms energy: -170.691581 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -7.680 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -553.320852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.920852 (E_RNA) where: Base-Base interactions energy: -291.708 where: short stacking energy: -134.676 Base-Backbone interact. energy: 1.076 local terms energy: -176.289146 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1016.851977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.851977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.651977 (E_RNA) where: Base-Base interactions energy: -592.994 where: short stacking energy: -271.198 Base-Backbone interact. energy: -1.469 local terms energy: -316.188155 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -86.511 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -955.509348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.509348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.509348 (E_RNA) where: Base-Base interactions energy: -561.131 where: short stacking energy: -277.242 Base-Backbone interact. energy: 2.480 local terms energy: -288.858108 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -944.901595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.901595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.701595 (E_RNA) where: Base-Base interactions energy: -556.312 where: short stacking energy: -260.497 Base-Backbone interact. energy: -0.912 local terms energy: -281.477807 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -75.767 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -879.601610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.601610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.601610 (E_RNA) where: Base-Base interactions energy: -501.672 where: short stacking energy: -236.739 Base-Backbone interact. energy: -0.503 local terms energy: -269.427229 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -67.295 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -769.596360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.596360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.596360 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -190.114 Base-Backbone interact. energy: -1.918 local terms energy: -231.646339 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -40.050 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -786.602133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.602133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.602133 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -201.103 Base-Backbone interact. energy: -1.841 local terms energy: -259.662027 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -63.262 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -655.187780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.187780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187780 (E_RNA) where: Base-Base interactions energy: -346.004 where: short stacking energy: -189.757 Base-Backbone interact. energy: -1.157 local terms energy: -236.026563 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -49.181 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -592.992605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592605 (E_RNA) where: Base-Base interactions energy: -307.698 where: short stacking energy: -128.951 Base-Backbone interact. energy: 1.463 local terms energy: -191.357700 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -520.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.579707 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -110.474 Base-Backbone interact. energy: -1.055 local terms energy: -173.814874 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -17.182 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -537.142202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.742202 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -125.866 Base-Backbone interact. energy: 0.525 local terms energy: -165.059795 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1025.053548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.053548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.053548 (E_RNA) where: Base-Base interactions energy: -612.003 where: short stacking energy: -287.572 Base-Backbone interact. energy: -1.109 local terms energy: -303.941539 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -90.736 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -942.421207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.421207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.421207 (E_RNA) where: Base-Base interactions energy: -555.380 where: short stacking energy: -273.347 Base-Backbone interact. energy: -0.199 local terms energy: -278.841686 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -955.323273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.323273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.123273 (E_RNA) where: Base-Base interactions energy: -558.501 where: short stacking energy: -265.176 Base-Backbone interact. energy: -0.765 local terms energy: -289.857636 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -75.916 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -862.550456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.550456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.550456 (E_RNA) where: Base-Base interactions energy: -514.348 where: short stacking energy: -231.785 Base-Backbone interact. energy: -0.944 local terms energy: -239.259186 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -61.606 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: 58 Temperature: 1.100000 Total energy: -797.844641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.844641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.444641 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -207.784 Base-Backbone interact. energy: -2.815 local terms energy: -245.318448 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -57.205 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -742.892455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.892455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.692455 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -179.921 Base-Backbone interact. energy: -0.377 local terms energy: -228.403033 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -39.336 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -617.233159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.233159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833159 (E_RNA) where: Base-Base interactions energy: -335.636 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.631 local terms energy: -203.566215 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -35.665 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -600.818529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.818529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818529 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -142.135 Base-Backbone interact. energy: -1.283 local terms energy: -176.707904 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -540.506754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.306754 (E_RNA) where: Base-Base interactions energy: -285.289 where: short stacking energy: -122.636 Base-Backbone interact. energy: -0.512 local terms energy: -175.505503 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -19.708 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -565.804761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.804761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.604761 (E_RNA) where: Base-Base interactions energy: -307.162 where: short stacking energy: -125.728 Base-Backbone interact. energy: 1.454 local terms energy: -180.896694 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -21.943 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1017.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.157231 (E_RNA) where: Base-Base interactions energy: -607.318 where: short stacking energy: -286.920 Base-Backbone interact. energy: 3.180 local terms energy: -311.018522 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -87.920 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: 59 Temperature: 0.950000 Total energy: -982.962051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.962051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.962051 (E_RNA) where: Base-Base interactions energy: -583.283 where: short stacking energy: -278.505 Base-Backbone interact. energy: 0.090 local terms energy: -291.768192 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -953.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.525431 (E_RNA) where: Base-Base interactions energy: -561.282 where: short stacking energy: -283.714 Base-Backbone interact. energy: 0.887 local terms energy: -285.129544 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -81.075 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -884.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.115143 (E_RNA) where: Base-Base interactions energy: -510.876 where: short stacking energy: -243.998 Base-Backbone interact. energy: -0.089 local terms energy: -265.150476 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -814.142516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.142516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.142516 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -226.272 Base-Backbone interact. energy: -0.299 local terms energy: -260.219764 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -62.518 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -687.201728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.201728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001728 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.990 local terms energy: -209.465466 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -33.820 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -630.490490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.490490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.890490 (E_RNA) where: Base-Base interactions energy: -331.741 where: short stacking energy: -164.978 Base-Backbone interact. energy: 3.917 local terms energy: -227.066582 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -36.410 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -642.900135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.900135 (E_RNA) where: Base-Base interactions energy: -339.476 where: short stacking energy: -144.446 Base-Backbone interact. energy: 0.451 local terms energy: -195.875099 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -539.909903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.909903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.909903 (E_RNA) where: Base-Base interactions energy: -268.888 where: short stacking energy: -125.874 Base-Backbone interact. energy: 2.409 local terms energy: -192.430563 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -513.716532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.316532 (E_RNA) where: Base-Base interactions energy: -282.112 where: short stacking energy: -127.214 Base-Backbone interact. energy: 6.462 local terms energy: -160.666511 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: 2.823 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1005.283643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.283643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.283643 (E_RNA) where: Base-Base interactions energy: -605.185 where: short stacking energy: -288.594 Base-Backbone interact. energy: -1.071 local terms energy: -291.027796 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -965.188012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.188012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.988012 (E_RNA) where: Base-Base interactions energy: -571.195 where: short stacking energy: -269.157 Base-Backbone interact. energy: -1.933 local terms energy: -285.860602 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -949.559665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.559665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.559665 (E_RNA) where: Base-Base interactions energy: -555.536 where: short stacking energy: -272.870 Base-Backbone interact. energy: -0.065 local terms energy: -285.958967 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -965.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.406108 (E_RNA) where: Base-Base interactions energy: -568.648 where: short stacking energy: -280.972 Base-Backbone interact. energy: -0.583 local terms energy: -292.175824 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -87.098 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -829.845677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.845677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.845677 (E_RNA) where: Base-Base interactions energy: -480.923 where: short stacking energy: -230.008 Base-Backbone interact. energy: -0.281 local terms energy: -240.641329 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -59.519 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -745.817055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.817055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.417055 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -191.960 Base-Backbone interact. energy: 0.127 local terms energy: -211.631478 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -32.836 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -661.685239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.685239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485239 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -180.475 Base-Backbone interact. energy: 5.435 local terms energy: -180.384550 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: 4.969 tors. eta vs tors. theta energy: -38.214 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -590.608978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.408978 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -149.284 Base-Backbone interact. energy: 0.740 local terms energy: -206.842455 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -29.409 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -537.695465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.695465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.895465 (E_RNA) where: Base-Base interactions energy: -285.760 where: short stacking energy: -103.067 Base-Backbone interact. energy: -0.766 local terms energy: -168.369414 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -12.889 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: 60 Temperature: 1.350000 Total energy: -501.749717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.549717 (E_RNA) where: Base-Base interactions energy: -245.742 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.881 local terms energy: -175.926487 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -8.109 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -995.700402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.700402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.500402 (E_RNA) where: Base-Base interactions energy: -585.984 where: short stacking energy: -279.721 Base-Backbone interact. energy: 0.569 local terms energy: -304.085756 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -960.349859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.349859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.349859 (E_RNA) where: Base-Base interactions energy: -580.184 where: short stacking energy: -276.753 Base-Backbone interact. energy: -0.099 local terms energy: -272.066818 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -957.197645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.197645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.997645 (E_RNA) where: Base-Base interactions energy: -575.741 where: short stacking energy: -278.934 Base-Backbone interact. energy: 1.870 local terms energy: -277.126878 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -77.298 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -948.810771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.810771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.810771 (E_RNA) where: Base-Base interactions energy: -546.886 where: short stacking energy: -263.182 Base-Backbone interact. energy: -0.724 local terms energy: -293.200709 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -88.960 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -846.499945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.499945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.499945 (E_RNA) where: Base-Base interactions energy: -488.087 where: short stacking energy: -233.429 Base-Backbone interact. energy: -0.519 local terms energy: -249.894712 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -67.100 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -747.687394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.687394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.487394 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -186.517 Base-Backbone interact. energy: -0.919 local terms energy: -205.498254 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -40.843 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -686.116738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.116738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716738 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.552 local terms energy: -222.095441 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -36.464 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -573.416923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616923 (E_RNA) where: Base-Base interactions energy: -294.070 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.383 local terms energy: -196.164244 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -24.541 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -573.766566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.566566 (E_RNA) where: Base-Base interactions energy: -308.984 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.543 local terms energy: -185.039604 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -35.043 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -518.338536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.338536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.938536 (E_RNA) where: Base-Base interactions energy: -284.399 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.054 local terms energy: -155.484794 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -990.249744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.249744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.249744 (E_RNA) where: Base-Base interactions energy: -585.211 where: short stacking energy: -272.771 Base-Backbone interact. energy: -0.614 local terms energy: -296.424448 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -76.220 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -958.063497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.063497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.863497 (E_RNA) where: Base-Base interactions energy: -563.260 where: short stacking energy: -258.790 Base-Backbone interact. energy: -1.069 local terms energy: -287.535283 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -958.182310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.182310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.782310 (E_RNA) where: Base-Base interactions energy: -572.159 where: short stacking energy: -271.863 Base-Backbone interact. energy: -0.273 local terms energy: -281.350586 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -950.209490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.209490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.009490 (E_RNA) where: Base-Base interactions energy: -555.575 where: short stacking energy: -267.077 Base-Backbone interact. energy: 0.070 local terms energy: -288.505109 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -79.860 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -857.774518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.774518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574518 (E_RNA) where: Base-Base interactions energy: -497.857 where: short stacking energy: -229.881 Base-Backbone interact. energy: -0.738 local terms energy: -252.979800 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -813.397125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.397125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.397125 (E_RNA) where: Base-Base interactions energy: -465.272 where: short stacking energy: -221.278 Base-Backbone interact. energy: 0.074 local terms energy: -240.199203 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -49.000 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -681.908693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.908693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708693 (E_RNA) where: Base-Base interactions energy: -360.693 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.902 local terms energy: -214.113888 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -36.908 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -570.683216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683216 (E_RNA) where: Base-Base interactions energy: -310.585 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.487 local terms energy: -178.610995 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -18.690 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -603.504367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104367 (E_RNA) where: Base-Base interactions energy: -316.907 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.342 local terms energy: -208.855784 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -37.135 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -524.059901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.659901 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -130.038 Base-Backbone interact. energy: 2.590 local terms energy: -181.946968 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1011.645365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.645365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.245365 (E_RNA) where: Base-Base interactions energy: -593.755 where: short stacking energy: -282.963 Base-Backbone interact. energy: 0.392 local terms energy: -313.882802 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -89.035 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -980.016246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.016246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.816246 (E_RNA) where: Base-Base interactions energy: -587.975 where: short stacking energy: -278.719 Base-Backbone interact. energy: -0.388 local terms energy: -285.453005 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -948.213857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.213857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.813857 (E_RNA) where: Base-Base interactions energy: -548.178 where: short stacking energy: -250.115 Base-Backbone interact. energy: -0.476 local terms energy: -295.159587 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -946.620995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.620995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.420995 (E_RNA) where: Base-Base interactions energy: -548.967 where: short stacking energy: -267.653 Base-Backbone interact. energy: -2.173 local terms energy: -289.281069 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -870.956043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.956043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.956043 (E_RNA) where: Base-Base interactions energy: -488.810 where: short stacking energy: -236.709 Base-Backbone interact. energy: -2.517 local terms energy: -271.629108 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -74.524 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -760.801359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.801359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.401359 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.741 local terms energy: -225.459968 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -46.681 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -665.796044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.796044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796044 (E_RNA) where: Base-Base interactions energy: -347.385 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.295 local terms energy: -210.116539 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -26.770 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -575.389286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.389286 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -126.622 Base-Backbone interact. energy: -1.636 local terms energy: -188.256344 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -16.714 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -558.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.385666 (E_RNA) where: Base-Base interactions energy: -294.290 where: short stacking energy: -146.074 Base-Backbone interact. energy: -1.533 local terms energy: -185.562534 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -16.037 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -541.725672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.725672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525672 (E_RNA) where: Base-Base interactions energy: -283.470 where: short stacking energy: -125.242 Base-Backbone interact. energy: -1.179 local terms energy: -177.876747 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -14.384 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1007.471133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.471133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.471133 (E_RNA) where: Base-Base interactions energy: -609.969 where: short stacking energy: -300.075 Base-Backbone interact. energy: -1.688 local terms energy: -287.814098 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -90.605 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -983.415148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.415148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.015148 (E_RNA) where: Base-Base interactions energy: -601.217 where: short stacking energy: -279.572 Base-Backbone interact. energy: 0.396 local terms energy: -278.194076 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -87.733 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -954.296118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.296118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.296118 (E_RNA) where: Base-Base interactions energy: -583.653 where: short stacking energy: -285.377 Base-Backbone interact. energy: -0.116 local terms energy: -262.527055 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -885.123199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.123199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.923199 (E_RNA) where: Base-Base interactions energy: -529.283 where: short stacking energy: -252.384 Base-Backbone interact. energy: -0.311 local terms energy: -249.328690 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -836.463211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.463211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.463211 (E_RNA) where: Base-Base interactions energy: -468.267 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.262 local terms energy: -259.935088 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -65.697 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -773.748275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.748275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.748275 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -186.699 Base-Backbone interact. energy: 3.166 local terms energy: -230.280646 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -48.917 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: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -682.289009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089009 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.386 local terms energy: -203.568728 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.805 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -646.786346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.786346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586346 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -168.804 Base-Backbone interact. energy: 2.073 local terms energy: -202.864605 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -40.048 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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -583.853831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.653831 (E_RNA) where: Base-Base interactions energy: -306.888 where: short stacking energy: -132.379 Base-Backbone interact. energy: -1.790 local terms energy: -195.976018 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -28.320 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -518.149592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.949592 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.474 local terms energy: -174.032687 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -15.578 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1008.237266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.637266 (E_RNA) where: Base-Base interactions energy: -597.452 where: short stacking energy: -291.379 Base-Backbone interact. energy: -1.455 local terms energy: -306.730273 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -85.445 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: 65 Temperature: 0.950000 Total energy: -979.962547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.962547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.962547 (E_RNA) where: Base-Base interactions energy: -586.140 where: short stacking energy: -288.417 Base-Backbone interact. energy: -0.706 local terms energy: -285.116417 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -82.827 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -964.787557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.787557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.587557 (E_RNA) where: Base-Base interactions energy: -559.537 where: short stacking energy: -272.845 Base-Backbone interact. energy: -0.100 local terms energy: -298.950404 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -81.342 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -887.852361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.852361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.852361 (E_RNA) where: Base-Base interactions energy: -502.229 where: short stacking energy: -249.333 Base-Backbone interact. energy: -1.094 local terms energy: -276.529292 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -65.439 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -799.677327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.677327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.677327 (E_RNA) where: Base-Base interactions energy: -466.598 where: short stacking energy: -208.395 Base-Backbone interact. energy: -0.148 local terms energy: -224.931914 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -44.360 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -786.807048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.807048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.607048 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -198.492 Base-Backbone interact. energy: -2.646 local terms energy: -226.260524 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -40.859 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: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -685.231605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.231605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231605 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -157.514 Base-Backbone interact. energy: 0.878 local terms energy: -182.679450 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -25.071 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -625.277494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.277494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.477494 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.834 local terms energy: -204.201403 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -33.811 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -578.402420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.002420 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.969 local terms energy: -199.246060 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -22.893 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -508.018919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.018919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.818919 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.235 local terms energy: -188.767346 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -19.616 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1014.436918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.436918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.036918 (E_RNA) where: Base-Base interactions energy: -601.394 where: short stacking energy: -292.982 Base-Backbone interact. energy: -1.775 local terms energy: -306.868405 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -89.709 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1008.606593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.606593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.406593 (E_RNA) where: Base-Base interactions energy: -594.445 where: short stacking energy: -298.976 Base-Backbone interact. energy: -1.208 local terms energy: -306.753403 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -50.152 tors. eta vs tors. theta energy: -90.375 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -927.527968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.527968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.527968 (E_RNA) where: Base-Base interactions energy: -533.024 where: short stacking energy: -264.734 Base-Backbone interact. energy: -2.155 local terms energy: -284.349380 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -875.723176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.723176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.723176 (E_RNA) where: Base-Base interactions energy: -496.200 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.313 local terms energy: -271.209694 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -64.133 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -798.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.115862 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -188.151 Base-Backbone interact. energy: -1.752 local terms energy: -232.029522 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -39.175 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -813.816968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.816968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816968 (E_RNA) where: Base-Base interactions energy: -468.524 where: short stacking energy: -207.751 Base-Backbone interact. energy: 0.322 local terms energy: -237.615109 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -60.250 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -714.834000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.834000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.234000 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -195.759 Base-Backbone interact. energy: 1.685 local terms energy: -207.954277 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -604.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407784 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -132.950 Base-Backbone interact. energy: 3.500 local terms energy: -186.986333 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -22.134 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -578.042004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642004 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -149.176 Base-Backbone interact. energy: 0.335 local terms energy: -206.777255 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -38.342 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -507.073524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.673524 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -118.524 Base-Backbone interact. energy: -1.044 local terms energy: -173.012405 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1020.744276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.744276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.744276 (E_RNA) where: Base-Base interactions energy: -605.461 where: short stacking energy: -285.127 Base-Backbone interact. energy: -1.625 local terms energy: -305.658316 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -88.748 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1011.656876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.656876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.456876 (E_RNA) where: Base-Base interactions energy: -610.963 where: short stacking energy: -292.821 Base-Backbone interact. energy: -0.522 local terms energy: -293.971745 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -961.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.277870 (E_RNA) where: Base-Base interactions energy: -571.473 where: short stacking energy: -270.127 Base-Backbone interact. energy: 0.874 local terms energy: -282.679356 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -80.737 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -853.132877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.132877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.132877 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -233.105 Base-Backbone interact. energy: -1.629 local terms energy: -261.540134 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -59.142 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -801.265880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.265880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.265880 (E_RNA) where: Base-Base interactions energy: -455.542 where: short stacking energy: -185.741 Base-Backbone interact. energy: -1.118 local terms energy: -236.606609 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -41.463 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -784.096680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.096680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.096680 (E_RNA) where: Base-Base interactions energy: -454.817 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.367 local terms energy: -220.912074 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -52.831 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: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -736.256622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.256622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.256622 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -183.519 Base-Backbone interact. energy: -1.023 local terms energy: -220.151755 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -54.153 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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -628.457646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.457646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457646 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -133.074 Base-Backbone interact. energy: -1.474 local terms energy: -196.370364 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -578.097304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.897304 (E_RNA) where: Base-Base interactions energy: -311.611 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.078 local terms energy: -187.208376 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -18.239 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -497.977720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.977720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377720 (E_RNA) where: Base-Base interactions energy: -254.141 where: short stacking energy: -101.524 Base-Backbone interact. energy: 0.739 local terms energy: -168.975545 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1013.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.396055 (E_RNA) where: Base-Base interactions energy: -601.075 where: short stacking energy: -281.227 Base-Backbone interact. energy: -1.283 local terms energy: -303.037675 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -88.612 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -992.395302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.395302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.395302 (E_RNA) where: Base-Base interactions energy: -595.733 where: short stacking energy: -278.764 Base-Backbone interact. energy: -0.332 local terms energy: -288.330249 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -88.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -958.184695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.184695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.784695 (E_RNA) where: Base-Base interactions energy: -560.862 where: short stacking energy: -264.526 Base-Backbone interact. energy: -0.179 local terms energy: -292.743564 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -847.186605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.786605 (E_RNA) where: Base-Base interactions energy: -466.825 where: short stacking energy: -223.540 Base-Backbone interact. energy: -0.427 local terms energy: -275.534599 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -62.833 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -852.196860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.196860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.196860 (E_RNA) where: Base-Base interactions energy: -493.087 where: short stacking energy: -214.083 Base-Backbone interact. energy: -0.380 local terms energy: -250.729796 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -59.607 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -786.625292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.625292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.425292 (E_RNA) where: Base-Base interactions energy: -454.358 where: short stacking energy: -212.484 Base-Backbone interact. energy: -0.204 local terms energy: -225.863483 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -50.010 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -730.563946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.563946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.563946 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -180.309 Base-Backbone interact. energy: 1.607 local terms energy: -222.227054 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -43.722 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -674.659739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.659739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659739 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -148.696 Base-Backbone interact. energy: 0.280 local terms energy: -210.820377 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -568.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282807 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -152.004 Base-Backbone interact. energy: 5.448 local terms energy: -178.641722 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -21.464 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -521.359541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.359541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.159541 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -110.609 Base-Backbone interact. energy: 2.113 local terms energy: -187.752764 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -12.376 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1004.335125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.335125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.335125 (E_RNA) where: Base-Base interactions energy: -596.692 where: short stacking energy: -279.385 Base-Backbone interact. energy: -1.287 local terms energy: -298.356496 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -993.495827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.495827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.295827 (E_RNA) where: Base-Base interactions energy: -602.314 where: short stacking energy: -282.380 Base-Backbone interact. energy: -0.195 local terms energy: -284.787436 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -86.390 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -952.437785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.437785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.237785 (E_RNA) where: Base-Base interactions energy: -565.908 where: short stacking energy: -260.881 Base-Backbone interact. energy: 0.218 local terms energy: -280.547558 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -863.838406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.838406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.838406 (E_RNA) where: Base-Base interactions energy: -486.078 where: short stacking energy: -224.047 Base-Backbone interact. energy: -1.141 local terms energy: -268.620073 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -799.799380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.799380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.199380 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -220.246 Base-Backbone interact. energy: -0.863 local terms energy: -266.426587 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -61.581 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -793.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.052366 (E_RNA) where: Base-Base interactions energy: -458.834 where: short stacking energy: -214.897 Base-Backbone interact. energy: 1.655 local terms energy: -231.873324 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -56.762 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -757.565039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.565039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.365039 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -186.566 Base-Backbone interact. energy: 0.405 local terms energy: -236.376682 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -48.991 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -641.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974442 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -134.606 Base-Backbone interact. energy: 0.260 local terms energy: -208.542753 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -20.228 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -560.797740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.197740 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -129.025 Base-Backbone interact. energy: -2.686 local terms energy: -188.241867 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -19.171 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -522.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.053109 (E_RNA) where: Base-Base interactions energy: -277.706 where: short stacking energy: -126.787 Base-Backbone interact. energy: 1.166 local terms energy: -172.513089 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -9.256 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1019.828070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.828070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.628070 (E_RNA) where: Base-Base interactions energy: -622.284 where: short stacking energy: -302.523 Base-Backbone interact. energy: -0.756 local terms energy: -290.587149 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -84.332 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -974.900910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.900910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.900910 (E_RNA) where: Base-Base interactions energy: -579.865 where: short stacking energy: -270.203 Base-Backbone interact. energy: -0.233 local terms energy: -286.802850 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -949.486419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.486419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.086419 (E_RNA) where: Base-Base interactions energy: -562.908 where: short stacking energy: -265.656 Base-Backbone interact. energy: -0.324 local terms energy: -281.853497 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -77.660 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -825.908375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.908375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.908375 (E_RNA) where: Base-Base interactions energy: -464.150 where: short stacking energy: -199.419 Base-Backbone interact. energy: 1.201 local terms energy: -254.959308 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -796.883961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.883961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.683961 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -206.147 Base-Backbone interact. energy: -2.293 local terms energy: -246.570050 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -750.099598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.099598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.899598 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -201.910 Base-Backbone interact. energy: 1.395 local terms energy: -225.900613 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -44.641 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -744.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.077905 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -191.036 Base-Backbone interact. energy: 0.103 local terms energy: -229.094231 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -44.822 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -658.496216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.496216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096216 (E_RNA) where: Base-Base interactions energy: -336.208 where: short stacking energy: -142.302 Base-Backbone interact. energy: 0.330 local terms energy: -218.217910 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -31.382 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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -591.643240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243240 (E_RNA) where: Base-Base interactions energy: -325.423 where: short stacking energy: -172.900 Base-Backbone interact. energy: 3.984 local terms energy: -192.804042 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -39.244 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -488.972905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.572905 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -112.259 Base-Backbone interact. energy: 5.295 local terms energy: -159.640322 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1003.702478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.702478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.702478 (E_RNA) where: Base-Base interactions energy: -593.785 where: short stacking energy: -288.575 Base-Backbone interact. energy: -0.547 local terms energy: -301.370345 where: bonds (distance) C4'-P energy: -58.099 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -991.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.530259 (E_RNA) where: Base-Base interactions energy: -587.672 where: short stacking energy: -281.768 Base-Backbone interact. energy: -1.559 local terms energy: -296.298836 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -87.287 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -942.238381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.238381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.238381 (E_RNA) where: Base-Base interactions energy: -555.069 where: short stacking energy: -256.208 Base-Backbone interact. energy: -0.077 local terms energy: -279.092952 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -814.169182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.169182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.969182 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -213.234 Base-Backbone interact. energy: -0.427 local terms energy: -267.217000 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -790.864802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.864802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.864802 (E_RNA) where: Base-Base interactions energy: -458.833 where: short stacking energy: -207.170 Base-Backbone interact. energy: -0.863 local terms energy: -223.169264 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -46.885 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -745.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.991935 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -190.946 Base-Backbone interact. energy: -1.029 local terms energy: -228.542988 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.990 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -724.008905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.008905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.008905 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -181.898 Base-Backbone interact. energy: -0.317 local terms energy: -221.000883 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.861 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -668.377752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.377752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777752 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.748 local terms energy: -179.057220 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -32.688 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -569.975822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.975822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.575822 (E_RNA) where: Base-Base interactions energy: -293.471 where: short stacking energy: -133.226 Base-Backbone interact. energy: -1.595 local terms energy: -197.509408 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -30.358 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -529.177697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.977697 (E_RNA) where: Base-Base interactions energy: -291.173 where: short stacking energy: -122.685 Base-Backbone interact. energy: -1.086 local terms energy: -157.718525 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -14.061 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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -999.697077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.697077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.697077 (E_RNA) where: Base-Base interactions energy: -589.637 where: short stacking energy: -278.735 Base-Backbone interact. energy: -0.556 local terms energy: -301.503971 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -996.081706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.081706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.081706 (E_RNA) where: Base-Base interactions energy: -605.461 where: short stacking energy: -284.934 Base-Backbone interact. energy: -0.593 local terms energy: -282.027882 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -87.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -954.533887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.533887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.533887 (E_RNA) where: Base-Base interactions energy: -569.649 where: short stacking energy: -257.887 Base-Backbone interact. energy: 1.192 local terms energy: -278.077007 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -835.366485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.366485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.166485 (E_RNA) where: Base-Base interactions energy: -463.869 where: short stacking energy: -238.844 Base-Backbone interact. energy: -0.649 local terms energy: -264.648640 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -789.863314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.863314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.663314 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -215.708 Base-Backbone interact. energy: -1.174 local terms energy: -230.591559 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -761.261680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.261680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.261680 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -190.855 Base-Backbone interact. energy: -1.419 local terms energy: -226.063505 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -44.902 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -741.459282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.459282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.459282 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -200.655 Base-Backbone interact. energy: -0.677 local terms energy: -220.311682 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -45.539 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -682.026902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.026902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026902 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.150 local terms energy: -200.049155 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -577.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.186551 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.235 local terms energy: -198.274389 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -27.989 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -514.494219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.094219 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -122.850 Base-Backbone interact. energy: 1.303 local terms energy: -182.219811 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1001.800327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.800327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.600327 (E_RNA) where: Base-Base interactions energy: -593.605 where: short stacking energy: -282.323 Base-Backbone interact. energy: -0.794 local terms energy: -301.200716 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -964.916051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.916051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.716051 (E_RNA) where: Base-Base interactions energy: -570.808 where: short stacking energy: -260.866 Base-Backbone interact. energy: 2.145 local terms energy: -290.053438 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -974.581783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.581783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.581783 (E_RNA) where: Base-Base interactions energy: -570.215 where: short stacking energy: -265.833 Base-Backbone interact. energy: -2.221 local terms energy: -294.144920 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -89.768 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -814.328276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.128276 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -223.433 Base-Backbone interact. energy: -2.810 local terms energy: -249.095423 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -64.715 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -794.568473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.568473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.168473 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -226.145 Base-Backbone interact. energy: -0.475 local terms energy: -239.474747 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -59.499 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -760.484146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.484146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.484146 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -188.328 Base-Backbone interact. energy: -0.934 local terms energy: -227.385549 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -47.192 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: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -738.475276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.675276 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -194.766 Base-Backbone interact. energy: -0.250 local terms energy: -229.230457 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.804 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -667.937747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.937747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737747 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -163.444 Base-Backbone interact. energy: -1.380 local terms energy: -178.017790 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -29.037 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -524.471560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.471560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.271560 (E_RNA) where: Base-Base interactions energy: -279.508 where: short stacking energy: -125.899 Base-Backbone interact. energy: -1.712 local terms energy: -164.051719 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -16.381 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -508.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.386542 (E_RNA) where: Base-Base interactions energy: -274.828 where: short stacking energy: -113.393 Base-Backbone interact. energy: -2.412 local terms energy: -152.146672 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -11.392 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -999.034935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.034935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.634935 (E_RNA) where: Base-Base interactions energy: -596.926 where: short stacking energy: -301.804 Base-Backbone interact. energy: -0.178 local terms energy: -297.530682 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -84.484 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -974.643912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.643912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.643912 (E_RNA) where: Base-Base interactions energy: -575.873 where: short stacking energy: -274.531 Base-Backbone interact. energy: -0.803 local terms energy: -289.968176 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -954.085446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.085446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.085446 (E_RNA) where: Base-Base interactions energy: -557.646 where: short stacking energy: -261.727 Base-Backbone interact. energy: -1.924 local terms energy: -286.514958 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -85.738 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -828.224372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.224372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.024372 (E_RNA) where: Base-Base interactions energy: -456.614 where: short stacking energy: -219.679 Base-Backbone interact. energy: -2.176 local terms energy: -263.234004 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -794.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.684362 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.653 local terms energy: -255.427930 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -56.532 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -752.337059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.337059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.137059 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -184.711 Base-Backbone interact. energy: -1.371 local terms energy: -237.434020 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -45.097 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -682.994157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.994157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794157 (E_RNA) where: Base-Base interactions energy: -357.428 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.740 local terms energy: -218.626708 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -27.840 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -692.101531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.101531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901531 (E_RNA) where: Base-Base interactions energy: -379.794 where: short stacking energy: -174.521 Base-Backbone interact. energy: 0.086 local terms energy: -206.193194 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -40.656 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -515.008409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.808409 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.981 local terms energy: -179.278753 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -17.639 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -503.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.361823 (E_RNA) where: Base-Base interactions energy: -252.449 where: short stacking energy: -100.569 Base-Backbone interact. energy: 1.489 local terms energy: -175.402111 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1015.292527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.292527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.292527 (E_RNA) where: Base-Base interactions energy: -604.356 where: short stacking energy: -304.770 Base-Backbone interact. energy: -0.012 local terms energy: -302.924825 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -981.836870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.836870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.836870 (E_RNA) where: Base-Base interactions energy: -578.610 where: short stacking energy: -268.705 Base-Backbone interact. energy: -1.432 local terms energy: -293.794905 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -946.314079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.314079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.914079 (E_RNA) where: Base-Base interactions energy: -557.977 where: short stacking energy: -250.369 Base-Backbone interact. energy: 1.103 local terms energy: -285.040138 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -829.491094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.491094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.491094 (E_RNA) where: Base-Base interactions energy: -491.756 where: short stacking energy: -230.021 Base-Backbone interact. energy: 1.386 local terms energy: -231.121676 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -800.382204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.382204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.982204 (E_RNA) where: Base-Base interactions energy: -458.639 where: short stacking energy: -200.872 Base-Backbone interact. energy: -1.361 local terms energy: -235.982741 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.236 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -767.037023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.037023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.837023 (E_RNA) where: Base-Base interactions energy: -449.580 where: short stacking energy: -213.596 Base-Backbone interact. energy: -0.769 local terms energy: -210.488863 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.486 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -706.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057614 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.811 local terms energy: -202.225691 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -35.950 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -688.312358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.312358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112358 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -166.600 Base-Backbone interact. energy: 0.897 local terms energy: -202.537619 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -528.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.467817 (E_RNA) where: Base-Base interactions energy: -277.356 where: short stacking energy: -123.615 Base-Backbone interact. energy: -1.750 local terms energy: -173.361905 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -20.069 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -520.107075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.107075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.707075 (E_RNA) where: Base-Base interactions energy: -293.688 where: short stacking energy: -134.562 Base-Backbone interact. energy: 1.334 local terms energy: -150.353315 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1010.655795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.655795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.455795 (E_RNA) where: Base-Base interactions energy: -610.958 where: short stacking energy: -294.832 Base-Backbone interact. energy: -1.182 local terms energy: -292.316119 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -978.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.975985 (E_RNA) where: Base-Base interactions energy: -578.170 where: short stacking energy: -275.879 Base-Backbone interact. energy: 0.906 local terms energy: -293.712495 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -84.048 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -964.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.954547 (E_RNA) where: Base-Base interactions energy: -576.882 where: short stacking energy: -260.829 Base-Backbone interact. energy: 0.486 local terms energy: -280.558748 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -849.726134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.526134 (E_RNA) where: Base-Base interactions energy: -496.082 where: short stacking energy: -208.504 Base-Backbone interact. energy: -2.382 local terms energy: -245.062812 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -832.642943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.642943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.642943 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -224.911 Base-Backbone interact. energy: -1.192 local terms energy: -260.684854 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -59.920 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -746.264741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.264741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.064741 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -203.731 Base-Backbone interact. energy: 0.924 local terms energy: -223.007147 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -52.109 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -716.635755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.635755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235755 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.555 local terms energy: -214.489576 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -35.830 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -704.187127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.187127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987127 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -179.202 Base-Backbone interact. energy: -1.015 local terms energy: -200.836528 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -573.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042707 (E_RNA) where: Base-Base interactions energy: -303.189 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.240 local terms energy: -192.613436 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -34.117 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -528.239046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.839046 (E_RNA) where: Base-Base interactions energy: -277.642 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.327 local terms energy: -172.869674 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1014.665326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.665326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.265326 (E_RNA) where: Base-Base interactions energy: -608.745 where: short stacking energy: -301.300 Base-Backbone interact. energy: -0.263 local terms energy: -301.256794 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -87.573 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -986.093568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.093568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.093568 (E_RNA) where: Base-Base interactions energy: -584.848 where: short stacking energy: -269.123 Base-Backbone interact. energy: -0.354 local terms energy: -292.892204 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -972.190670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.190670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.790670 (E_RNA) where: Base-Base interactions energy: -595.925 where: short stacking energy: -273.861 Base-Backbone interact. energy: 2.529 local terms energy: -274.393858 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -85.331 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -866.111813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.111813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.111813 (E_RNA) where: Base-Base interactions energy: -492.346 where: short stacking energy: -242.996 Base-Backbone interact. energy: -0.295 local terms energy: -265.471315 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -68.309 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -764.634992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.634992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.234992 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -182.411 Base-Backbone interact. energy: -1.709 local terms energy: -221.936736 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -52.849 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -742.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.195551 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -197.066 Base-Backbone interact. energy: 0.838 local terms energy: -241.932719 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -46.877 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: 77 Temperature: 1.200000 Total energy: -686.523066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323066 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -160.306 Base-Backbone interact. energy: -1.253 local terms energy: -193.444301 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -31.105 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -720.367855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.367855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367855 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -175.931 Base-Backbone interact. energy: 0.242 local terms energy: -225.628064 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -596.540431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.940431 (E_RNA) where: Base-Base interactions energy: -305.633 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.303 local terms energy: -197.004033 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -510.692627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.092627 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.091 local terms energy: -168.982355 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -986.646004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.646004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.646004 (E_RNA) where: Base-Base interactions energy: -579.123 where: short stacking energy: -262.567 Base-Backbone interact. energy: -0.943 local terms energy: -298.580840 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -988.842042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.842042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.842042 (E_RNA) where: Base-Base interactions energy: -587.999 where: short stacking energy: -276.920 Base-Backbone interact. energy: -0.490 local terms energy: -292.353028 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -82.534 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -973.575598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.575598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.375598 (E_RNA) where: Base-Base interactions energy: -583.998 where: short stacking energy: -280.073 Base-Backbone interact. energy: -0.334 local terms energy: -283.044059 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -78.552 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -802.080489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.080489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.680489 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -226.888 Base-Backbone interact. energy: -0.466 local terms energy: -243.586695 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -47.901 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -759.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.948578 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -197.286 Base-Backbone interact. energy: -0.471 local terms energy: -246.664727 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -56.245 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -713.408099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.408099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008099 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.393 local terms energy: -202.711523 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -29.406 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -717.112387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.112387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.712387 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -185.443 Base-Backbone interact. energy: 1.755 local terms energy: -218.473572 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -41.272 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -719.804370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.804370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.604370 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -174.537 Base-Backbone interact. energy: 3.656 local terms energy: -228.098724 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -50.344 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -616.677471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.677471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677471 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -171.434 Base-Backbone interact. energy: 1.479 local terms energy: -184.716439 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -33.995 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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -503.391719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.391719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.991719 (E_RNA) where: Base-Base interactions energy: -254.839 where: short stacking energy: -115.388 Base-Backbone interact. energy: -0.407 local terms energy: -170.745223 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -983.406592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.406592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.206592 (E_RNA) where: Base-Base interactions energy: -597.738 where: short stacking energy: -289.037 Base-Backbone interact. energy: 1.016 local terms energy: -280.484461 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -980.726775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.726775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.726775 (E_RNA) where: Base-Base interactions energy: -580.199 where: short stacking energy: -272.714 Base-Backbone interact. energy: 0.938 local terms energy: -293.465092 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -963.951571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.951571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.951571 (E_RNA) where: Base-Base interactions energy: -569.951 where: short stacking energy: -264.329 Base-Backbone interact. energy: -0.634 local terms energy: -285.366309 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -81.587 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -784.194551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.194551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.194551 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -211.656 Base-Backbone interact. energy: -0.712 local terms energy: -244.519965 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -57.381 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -769.639890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.639890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.039890 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -205.681 Base-Backbone interact. energy: 0.040 local terms energy: -245.518293 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -43.860 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -720.106082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.106082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.906082 (E_RNA) where: Base-Base interactions energy: -390.225 where: short stacking energy: -187.275 Base-Backbone interact. energy: 1.052 local terms energy: -224.733474 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -45.735 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -714.906684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.906684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906684 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -182.907 Base-Backbone interact. energy: 1.619 local terms energy: -202.898005 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -39.083 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -722.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467075 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -170.562 Base-Backbone interact. energy: 0.886 local terms energy: -209.169620 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -39.072 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -640.086094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.086094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.886094 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -151.879 Base-Backbone interact. energy: 2.319 local terms energy: -197.100493 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -506.159967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.959967 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.603 local terms energy: -177.121006 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -12.571 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1010.536039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.536039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.536039 (E_RNA) where: Base-Base interactions energy: -601.358 where: short stacking energy: -282.474 Base-Backbone interact. energy: 0.996 local terms energy: -302.173119 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -996.481193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.481193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.481193 (E_RNA) where: Base-Base interactions energy: -597.975 where: short stacking energy: -280.221 Base-Backbone interact. energy: -1.042 local terms energy: -289.464525 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -965.879404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.879404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.879404 (E_RNA) where: Base-Base interactions energy: -586.086 where: short stacking energy: -261.972 Base-Backbone interact. energy: -1.096 local terms energy: -270.697401 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -787.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.575171 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -225.112 Base-Backbone interact. energy: -0.367 local terms energy: -246.485744 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -784.678996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.678996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.678996 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -209.530 Base-Backbone interact. energy: -1.182 local terms energy: -251.921597 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -56.989 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -723.230570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.230570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.230570 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -179.581 Base-Backbone interact. energy: -0.880 local terms energy: -214.759177 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -42.847 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -701.609739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.609739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409739 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -168.349 Base-Backbone interact. energy: 0.617 local terms energy: -213.122378 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -36.704 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -677.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834354 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -159.057 Base-Backbone interact. energy: 0.604 local terms energy: -202.800907 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -34.256 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -686.551592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.551592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151592 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.454 local terms energy: -201.109534 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -41.768 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -455.721297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.721297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921297 (E_RNA) where: Base-Base interactions energy: -219.707 where: short stacking energy: -94.548 Base-Backbone interact. energy: 0.640 local terms energy: -171.853836 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -9.164 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1010.127103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.127103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.127103 (E_RNA) where: Base-Base interactions energy: -601.547 where: short stacking energy: -283.371 Base-Backbone interact. energy: -1.254 local terms energy: -299.325780 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -83.566 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -995.927368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.927368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.927368 (E_RNA) where: Base-Base interactions energy: -586.639 where: short stacking energy: -272.869 Base-Backbone interact. energy: -0.967 local terms energy: -300.321507 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -927.740698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.740698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.540698 (E_RNA) where: Base-Base interactions energy: -559.139 where: short stacking energy: -254.402 Base-Backbone interact. energy: -0.711 local terms energy: -261.690744 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -72.829 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -794.456724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.456724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.256724 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -213.756 Base-Backbone interact. energy: -0.241 local terms energy: -240.673938 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -806.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508057 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -231.661 Base-Backbone interact. energy: 1.540 local terms energy: -250.697754 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -69.506 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -737.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.054252 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.814 local terms energy: -234.335928 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -47.158 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -723.690473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.690473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490473 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -166.249 Base-Backbone interact. energy: 0.623 local terms energy: -203.854053 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -40.384 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -660.961893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.961893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961893 (E_RNA) where: Base-Base interactions energy: -356.858 where: short stacking energy: -158.211 Base-Backbone interact. energy: 1.861 local terms energy: -197.965415 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -666.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337244 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -148.855 Base-Backbone interact. energy: 1.351 local terms energy: -216.630794 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -464.013372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.013372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.213372 (E_RNA) where: Base-Base interactions energy: -243.756 where: short stacking energy: -92.934 Base-Backbone interact. energy: -1.538 local terms energy: -144.919317 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: 2.471 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1008.894239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.894239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.894239 (E_RNA) where: Base-Base interactions energy: -609.301 where: short stacking energy: -287.906 Base-Backbone interact. energy: -1.155 local terms energy: -290.438151 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -87.952 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -990.188448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.188448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.188448 (E_RNA) where: Base-Base interactions energy: -596.902 where: short stacking energy: -280.159 Base-Backbone interact. energy: -3.437 local terms energy: -281.849586 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -955.130217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.130217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.130217 (E_RNA) where: Base-Base interactions energy: -558.793 where: short stacking energy: -263.389 Base-Backbone interact. energy: 0.015 local terms energy: -288.352873 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -785.853755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.853755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.453755 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -212.615 Base-Backbone interact. energy: -0.278 local terms energy: -232.487010 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -54.166 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -805.748849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.748849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.348850 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -220.890 Base-Backbone interact. energy: -0.165 local terms energy: -263.932338 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -61.473 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -752.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.675191 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -192.932 Base-Backbone interact. energy: 1.511 local terms energy: -208.114049 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -40.469 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -702.537819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.537819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537819 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -161.995 Base-Backbone interact. energy: -2.500 local terms energy: -215.542325 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -642.497131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.497131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.497131 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -157.107 Base-Backbone interact. energy: -1.775 local terms energy: -188.043158 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -651.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291858 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -155.522 Base-Backbone interact. energy: 4.946 local terms energy: -194.956570 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -24.777 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -527.570307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.570307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.170307 (E_RNA) where: Base-Base interactions energy: -274.898 where: short stacking energy: -121.131 Base-Backbone interact. energy: -1.109 local terms energy: -174.163361 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1003.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.104762 (E_RNA) where: Base-Base interactions energy: -596.463 where: short stacking energy: -292.052 Base-Backbone interact. energy: -0.638 local terms energy: -300.004229 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -86.973 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -982.896423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.896423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.696423 (E_RNA) where: Base-Base interactions energy: -587.741 where: short stacking energy: -274.753 Base-Backbone interact. energy: -1.413 local terms energy: -287.542548 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -947.398199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.398199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.398199 (E_RNA) where: Base-Base interactions energy: -556.921 where: short stacking energy: -263.319 Base-Backbone interact. energy: 3.129 local terms energy: -285.606474 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -805.372426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.372426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.172426 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -215.284 Base-Backbone interact. energy: -1.412 local terms energy: -256.146329 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -800.169367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.169367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.569367 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -224.143 Base-Backbone interact. energy: -0.443 local terms energy: -258.711325 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.349 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -770.677501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.677501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.677501 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -188.833 Base-Backbone interact. energy: 0.757 local terms energy: -226.444125 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -38.289 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -687.052054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.052054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.852054 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.024 local terms energy: -204.027008 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -33.845 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -681.350173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.350173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150173 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -170.112 Base-Backbone interact. energy: 0.529 local terms energy: -209.664028 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -40.279 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -660.838023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.838023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638023 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -159.073 Base-Backbone interact. energy: 0.817 local terms energy: -190.164790 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -543.322988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.922988 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -128.870 Base-Backbone interact. energy: 2.338 local terms energy: -199.053803 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1003.087227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.087227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.687227 (E_RNA) where: Base-Base interactions energy: -596.978 where: short stacking energy: -282.023 Base-Backbone interact. energy: -0.915 local terms energy: -300.793575 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -81.887 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -984.356515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.356515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.356515 (E_RNA) where: Base-Base interactions energy: -592.147 where: short stacking energy: -279.529 Base-Backbone interact. energy: -2.109 local terms energy: -282.100333 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -938.490590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.490590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.490590 (E_RNA) where: Base-Base interactions energy: -571.212 where: short stacking energy: -264.467 Base-Backbone interact. energy: -2.615 local terms energy: -256.663274 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -805.130760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.130760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.930760 (E_RNA) where: Base-Base interactions energy: -453.626 where: short stacking energy: -231.207 Base-Backbone interact. energy: 0.871 local terms energy: -246.175947 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -820.608430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.608430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.408430 (E_RNA) where: Base-Base interactions energy: -466.821 where: short stacking energy: -222.691 Base-Backbone interact. energy: -1.194 local terms energy: -246.393507 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -724.649784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.649784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.249784 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -165.847 Base-Backbone interact. energy: -1.362 local terms energy: -208.998564 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -29.682 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -668.640129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.640129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640129 (E_RNA) where: Base-Base interactions energy: -357.768 where: short stacking energy: -171.034 Base-Backbone interact. energy: -1.327 local terms energy: -201.544793 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -35.317 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -678.558713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.558713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358713 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -181.347 Base-Backbone interact. energy: -1.421 local terms energy: -182.438404 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -31.347 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -664.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359474 (E_RNA) where: Base-Base interactions energy: -351.444 where: short stacking energy: -149.265 Base-Backbone interact. energy: 2.781 local terms energy: -207.696345 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -28.147 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -522.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.715439 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -128.640 Base-Backbone interact. energy: -1.586 local terms energy: -174.994001 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1021.530689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.530689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.530689 (E_RNA) where: Base-Base interactions energy: -596.776 where: short stacking energy: -273.393 Base-Backbone interact. energy: -0.679 local terms energy: -316.075535 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -985.175185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.175185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.975185 (E_RNA) where: Base-Base interactions energy: -595.512 where: short stacking energy: -282.014 Base-Backbone interact. energy: -0.582 local terms energy: -282.881035 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -81.185 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -934.656570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.656570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.456570 (E_RNA) where: Base-Base interactions energy: -563.673 where: short stacking energy: -251.466 Base-Backbone interact. energy: -0.497 local terms energy: -264.286431 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -64.530 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -822.835315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.835315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.235315 (E_RNA) where: Base-Base interactions energy: -478.384 where: short stacking energy: -228.910 Base-Backbone interact. energy: -1.069 local terms energy: -240.782860 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -53.081 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -803.603180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.603180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.603180 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -219.720 Base-Backbone interact. energy: 0.426 local terms energy: -257.176376 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -56.215 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -710.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203757 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -186.862 Base-Backbone interact. energy: -1.803 local terms energy: -203.085787 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -34.314 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -695.352037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.352037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152037 (E_RNA) where: Base-Base interactions energy: -375.212 where: short stacking energy: -168.131 Base-Backbone interact. energy: 1.270 local terms energy: -215.210786 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -36.482 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -706.696910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.696910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496910 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -178.486 Base-Backbone interact. energy: 0.644 local terms energy: -201.693361 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -42.243 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -686.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033517 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -165.478 Base-Backbone interact. energy: -1.499 local terms energy: -193.497982 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -41.005 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -527.721798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.721798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.121798 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.776 local terms energy: -169.734811 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1005.450817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.450817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.250817 (E_RNA) where: Base-Base interactions energy: -597.647 where: short stacking energy: -285.997 Base-Backbone interact. energy: -0.918 local terms energy: -300.686340 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -984.636129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.636129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.436129 (E_RNA) where: Base-Base interactions energy: -591.411 where: short stacking energy: -273.615 Base-Backbone interact. energy: -0.755 local terms energy: -286.270110 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -935.958184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.958184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.958184 (E_RNA) where: Base-Base interactions energy: -567.810 where: short stacking energy: -260.620 Base-Backbone interact. energy: -0.833 local terms energy: -259.315796 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -830.670806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.670806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.470806 (E_RNA) where: Base-Base interactions energy: -463.556 where: short stacking energy: -213.482 Base-Backbone interact. energy: 2.011 local terms energy: -262.925703 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -820.499679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.499679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.499679 (E_RNA) where: Base-Base interactions energy: -449.314 where: short stacking energy: -226.231 Base-Backbone interact. energy: -0.221 local terms energy: -262.964082 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -60.995 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -717.878650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.878650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678650 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -173.642 Base-Backbone interact. energy: 0.357 local terms energy: -221.781471 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -37.074 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -721.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.919168 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -195.130 Base-Backbone interact. energy: -0.287 local terms energy: -208.565407 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -37.202 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -643.732018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.732018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732018 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -160.390 Base-Backbone interact. energy: 0.705 local terms energy: -186.552001 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -679.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961770 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -163.526 Base-Backbone interact. energy: -1.770 local terms energy: -186.248330 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -37.341 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -520.655092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.455092 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -113.718 Base-Backbone interact. energy: 0.428 local terms energy: -175.572276 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -10.927 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1017.672463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.672463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.672463 (E_RNA) where: Base-Base interactions energy: -610.429 where: short stacking energy: -282.263 Base-Backbone interact. energy: -0.752 local terms energy: -298.491162 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -987.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.229475 (E_RNA) where: Base-Base interactions energy: -580.535 where: short stacking energy: -274.555 Base-Backbone interact. energy: -0.640 local terms energy: -298.054613 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -86.482 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -939.133322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.133322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.933322 (E_RNA) where: Base-Base interactions energy: -552.129 where: short stacking energy: -246.057 Base-Backbone interact. energy: -1.807 local terms energy: -278.996920 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -80.767 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -882.948438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.948438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.948438 (E_RNA) where: Base-Base interactions energy: -506.584 where: short stacking energy: -242.350 Base-Backbone interact. energy: -0.193 local terms energy: -268.171061 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -778.386065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.386065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.186065 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -213.652 Base-Backbone interact. energy: 2.447 local terms energy: -227.650769 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -725.404073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.404073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.804073 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -173.572 Base-Backbone interact. energy: -1.102 local terms energy: -203.222741 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -749.505903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.505903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.305903 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -191.332 Base-Backbone interact. energy: 0.105 local terms energy: -237.518871 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -53.667 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -675.769614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569614 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -162.767 Base-Backbone interact. energy: 1.245 local terms energy: -214.195652 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -28.456 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -619.173302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.173302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.173302 (E_RNA) where: Base-Base interactions energy: -336.537 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.166 local terms energy: -174.469972 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -22.628 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -518.961349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.761349 (E_RNA) where: Base-Base interactions energy: -271.699 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.885 local terms energy: -167.177423 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -11.360 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1013.702829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.702829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.502829 (E_RNA) where: Base-Base interactions energy: -619.716 where: short stacking energy: -298.552 Base-Backbone interact. energy: -0.655 local terms energy: -287.132321 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -87.382 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -989.245325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.245325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.245325 (E_RNA) where: Base-Base interactions energy: -589.680 where: short stacking energy: -279.082 Base-Backbone interact. energy: -0.409 local terms energy: -291.156441 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -938.225634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.225634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.825634 (E_RNA) where: Base-Base interactions energy: -562.065 where: short stacking energy: -256.647 Base-Backbone interact. energy: 1.324 local terms energy: -273.084928 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -887.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.557502 (E_RNA) where: Base-Base interactions energy: -492.047 where: short stacking energy: -240.206 Base-Backbone interact. energy: -0.012 local terms energy: -289.498704 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -813.034924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.034924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.034924 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -207.932 Base-Backbone interact. energy: 2.281 local terms energy: -265.156009 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -67.750 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -722.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.080403 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -183.835 Base-Backbone interact. energy: -0.592 local terms energy: -199.171232 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -35.364 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -787.195878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.195878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.995878 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -217.440 Base-Backbone interact. energy: 1.571 local terms energy: -242.150216 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -61.656 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -685.196925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996925 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.390 local terms energy: -201.755655 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -40.219 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -600.403962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.203962 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -125.407 Base-Backbone interact. energy: 0.765 local terms energy: -180.315427 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -10.505 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -521.452738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.452738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.852738 (E_RNA) where: Base-Base interactions energy: -263.234 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.787 local terms energy: -181.831104 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1009.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.874807 (E_RNA) where: Base-Base interactions energy: -595.969 where: short stacking energy: -290.481 Base-Backbone interact. energy: -0.636 local terms energy: -308.269590 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -89.056 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -973.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.065215 (E_RNA) where: Base-Base interactions energy: -584.130 where: short stacking energy: -268.666 Base-Backbone interact. energy: -0.712 local terms energy: -282.223317 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -84.820 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -974.064768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.064768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.064768 (E_RNA) where: Base-Base interactions energy: -584.171 where: short stacking energy: -269.292 Base-Backbone interact. energy: -0.145 local terms energy: -281.749040 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -84.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -884.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.016193 (E_RNA) where: Base-Base interactions energy: -505.156 where: short stacking energy: -240.824 Base-Backbone interact. energy: 0.021 local terms energy: -270.880920 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -831.441896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.441896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.441896 (E_RNA) where: Base-Base interactions energy: -462.689 where: short stacking energy: -227.336 Base-Backbone interact. energy: -1.081 local terms energy: -259.671863 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -65.106 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: 89 Temperature: 1.150000 Total energy: -781.612505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.612505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.212505 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.744 local terms energy: -257.098338 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -57.217 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -708.315935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915935 (E_RNA) where: Base-Base interactions energy: -388.465 where: short stacking energy: -173.134 Base-Backbone interact. energy: 2.020 local terms energy: -217.470516 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -48.964 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -650.984146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.984146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984146 (E_RNA) where: Base-Base interactions energy: -354.164 where: short stacking energy: -162.164 Base-Backbone interact. energy: -1.062 local terms energy: -196.758823 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -678.152976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.152976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952976 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -165.196 Base-Backbone interact. energy: 0.289 local terms energy: -186.942708 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -37.251 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -536.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.249538 (E_RNA) where: Base-Base interactions energy: -288.330 where: short stacking energy: -119.971 Base-Backbone interact. energy: -1.276 local terms energy: -169.643283 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -997.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.584982 (E_RNA) where: Base-Base interactions energy: -602.056 where: short stacking energy: -288.063 Base-Backbone interact. energy: -1.778 local terms energy: -285.751652 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -82.505 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -968.270098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.270098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.870098 (E_RNA) where: Base-Base interactions energy: -570.781 where: short stacking energy: -259.086 Base-Backbone interact. energy: -1.494 local terms energy: -291.595407 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -976.674646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.674646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.074646 (E_RNA) where: Base-Base interactions energy: -582.399 where: short stacking energy: -284.308 Base-Backbone interact. energy: -0.926 local terms energy: -290.749736 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -85.351 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -878.385301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.385301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.585301 (E_RNA) where: Base-Base interactions energy: -514.047 where: short stacking energy: -249.067 Base-Backbone interact. energy: -1.180 local terms energy: -262.358145 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -76.146 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -806.707965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.707965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.707965 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -223.463 Base-Backbone interact. energy: 2.575 local terms energy: -256.527020 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -65.842 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -736.227728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.227728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.227728 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -191.627 Base-Backbone interact. energy: -0.609 local terms energy: -225.750536 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -40.228 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -715.018870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.018870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018870 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -188.274 Base-Backbone interact. energy: 3.254 local terms energy: -206.958461 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -38.878 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: 90 Temperature: 1.250000 Total energy: -676.861511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.861511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861511 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.708 local terms energy: -196.277719 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -690.843955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.843955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443955 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.064 local terms energy: -208.769318 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.546 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -552.529182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.129182 (E_RNA) where: Base-Base interactions energy: -292.957 where: short stacking energy: -140.987 Base-Backbone interact. energy: -1.825 local terms energy: -180.346897 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1018.128706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.128706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.128706 (E_RNA) where: Base-Base interactions energy: -616.705 where: short stacking energy: -286.263 Base-Backbone interact. energy: -0.109 local terms energy: -293.314935 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -85.932 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -973.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.530106 (E_RNA) where: Base-Base interactions energy: -566.516 where: short stacking energy: -264.429 Base-Backbone interact. energy: -0.809 local terms energy: -298.205459 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -81.452 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -954.601686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.601686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.401686 (E_RNA) where: Base-Base interactions energy: -578.399 where: short stacking energy: -278.017 Base-Backbone interact. energy: -1.920 local terms energy: -268.082392 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -83.172 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -877.106858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.106858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.106858 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -239.365 Base-Backbone interact. energy: -0.874 local terms energy: -262.763288 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -68.567 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: 91 Temperature: 1.100000 Total energy: -836.776031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.776031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.576031 (E_RNA) where: Base-Base interactions energy: -471.545 where: short stacking energy: -224.500 Base-Backbone interact. energy: -1.160 local terms energy: -257.871293 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -713.178061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.178061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778061 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -148.740 Base-Backbone interact. energy: -3.213 local terms energy: -223.633177 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -31.851 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -750.391261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.391261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.191261 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -200.159 Base-Backbone interact. energy: -0.045 local terms energy: -213.585642 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -41.854 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -702.863478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.863478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863478 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -178.059 Base-Backbone interact. energy: -0.747 local terms energy: -215.443587 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -593.425778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.425778 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -118.907 Base-Backbone interact. energy: 3.675 local terms energy: -170.654530 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -11.095 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -554.255767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.855767 (E_RNA) where: Base-Base interactions energy: -299.778 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.738 local terms energy: -176.339976 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1008.920505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.920505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.720505 (E_RNA) where: Base-Base interactions energy: -596.892 where: short stacking energy: -293.065 Base-Backbone interact. energy: -0.666 local terms energy: -305.162359 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -967.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.777952 (E_RNA) where: Base-Base interactions energy: -565.647 where: short stacking energy: -270.440 Base-Backbone interact. energy: -0.225 local terms energy: -293.905846 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -81.838 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -978.311711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.311711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.911711 (E_RNA) where: Base-Base interactions energy: -585.941 where: short stacking energy: -283.362 Base-Backbone interact. energy: -1.013 local terms energy: -286.957299 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -82.654 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -850.927612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.927612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.727612 (E_RNA) where: Base-Base interactions energy: -475.527 where: short stacking energy: -221.709 Base-Backbone interact. energy: -0.572 local terms energy: -268.628730 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -843.938351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.938351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.538351 (E_RNA) where: Base-Base interactions energy: -477.846 where: short stacking energy: -229.706 Base-Backbone interact. energy: -1.616 local terms energy: -260.075599 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -43.864 tors. eta vs tors. theta energy: -70.627 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -724.166345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.166345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.766345 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.229 local terms energy: -227.272444 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -28.584 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -753.129639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.129639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.529639 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -202.111 Base-Backbone interact. energy: -2.650 local terms energy: -221.319835 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -657.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.968920 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -163.480 Base-Backbone interact. energy: 0.378 local terms energy: -206.424726 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -634.870997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.870997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270997 (E_RNA) where: Base-Base interactions energy: -353.474 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.469 local terms energy: -178.327285 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -545.175603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.175603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.775603 (E_RNA) where: Base-Base interactions energy: -283.556 where: short stacking energy: -131.290 Base-Backbone interact. energy: -1.085 local terms energy: -183.135183 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1006.071391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.071391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.071391 (E_RNA) where: Base-Base interactions energy: -590.498 where: short stacking energy: -277.808 Base-Backbone interact. energy: -0.582 local terms energy: -306.991262 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -981.625737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.625737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.625737 (E_RNA) where: Base-Base interactions energy: -582.415 where: short stacking energy: -273.510 Base-Backbone interact. energy: -0.003 local terms energy: -291.208291 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -954.635352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.635352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.635352 (E_RNA) where: Base-Base interactions energy: -562.061 where: short stacking energy: -266.479 Base-Backbone interact. energy: -0.291 local terms energy: -284.283370 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -926.542031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.542031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.342031 (E_RNA) where: Base-Base interactions energy: -551.071 where: short stacking energy: -252.732 Base-Backbone interact. energy: -0.130 local terms energy: -269.140871 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -76.803 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -841.228234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.228234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.228234 (E_RNA) where: Base-Base interactions energy: -493.864 where: short stacking energy: -224.566 Base-Backbone interact. energy: -0.650 local terms energy: -238.714344 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -63.045 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -784.056085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.056085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.856085 (E_RNA) where: Base-Base interactions energy: -455.694 where: short stacking energy: -197.470 Base-Backbone interact. energy: -0.462 local terms energy: -221.699976 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -703.789769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.789769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589769 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -171.943 Base-Backbone interact. energy: 2.217 local terms energy: -201.898831 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -32.500 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -671.185791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.185791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985791 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -164.793 Base-Backbone interact. energy: -1.198 local terms energy: -201.933801 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -22.462 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -669.309203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.309203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909203 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.493 local terms energy: -186.792662 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -25.154 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -527.961038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.961038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.361038 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.037 local terms energy: -177.850219 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1014.703929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.703929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.703929 (E_RNA) where: Base-Base interactions energy: -600.452 where: short stacking energy: -286.128 Base-Backbone interact. energy: -1.581 local terms energy: -304.671135 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -86.305 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -993.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.481687 (E_RNA) where: Base-Base interactions energy: -594.040 where: short stacking energy: -281.337 Base-Backbone interact. energy: -1.077 local terms energy: -292.365470 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -976.449156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.449156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.249156 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -267.855 Base-Backbone interact. energy: -0.741 local terms energy: -292.700971 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -80.869 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -901.970130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.970130 (E_RNA) where: Base-Base interactions energy: -536.543 where: short stacking energy: -251.458 Base-Backbone interact. energy: -0.080 local terms energy: -257.346470 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -72.889 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: 94 Temperature: 1.100000 Total energy: -845.825458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.825458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.625458 (E_RNA) where: Base-Base interactions energy: -501.133 where: short stacking energy: -231.986 Base-Backbone interact. energy: -0.066 local terms energy: -238.426094 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -782.442924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.442924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.442924 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -205.917 Base-Backbone interact. energy: -1.737 local terms energy: -229.236750 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -54.370 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -706.562919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.562919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962919 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -156.266 Base-Backbone interact. energy: -1.992 local terms energy: -208.734433 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -688.588571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.588571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388571 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -161.205 Base-Backbone interact. energy: 1.100 local terms energy: -194.234663 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -34.965 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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -655.635088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.635088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435088 (E_RNA) where: Base-Base interactions energy: -353.535 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.198 local terms energy: -195.701979 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -29.198 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -536.446985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.446985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.046985 (E_RNA) where: Base-Base interactions energy: -277.856 where: short stacking energy: -114.311 Base-Backbone interact. energy: -1.005 local terms energy: -180.186303 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1025.851704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.851704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.651704 (E_RNA) where: Base-Base interactions energy: -612.299 where: short stacking energy: -303.032 Base-Backbone interact. energy: -0.568 local terms energy: -306.785412 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1012.743218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.743218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.343218 (E_RNA) where: Base-Base interactions energy: -598.909 where: short stacking energy: -284.729 Base-Backbone interact. energy: -0.105 local terms energy: -309.329545 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -88.386 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -968.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.981229 (E_RNA) where: Base-Base interactions energy: -577.906 where: short stacking energy: -277.847 Base-Backbone interact. energy: -0.914 local terms energy: -282.161987 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -923.152073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.152073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.152073 (E_RNA) where: Base-Base interactions energy: -563.885 where: short stacking energy: -265.952 Base-Backbone interact. energy: -0.954 local terms energy: -250.313055 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -71.388 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: 95 Temperature: 1.100000 Total energy: -789.665071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.665071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.265071 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -222.347 Base-Backbone interact. energy: 0.637 local terms energy: -238.275571 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -59.670 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -733.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.503250 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -180.323 Base-Backbone interact. energy: -0.357 local terms energy: -216.912762 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -29.496 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -709.664566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.664566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664566 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.339 local terms energy: -210.318108 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -673.524651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.524651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524651 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -146.715 Base-Backbone interact. energy: -1.780 local terms energy: -208.319630 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -668.552092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.552092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352092 (E_RNA) where: Base-Base interactions energy: -355.140 where: short stacking energy: -152.592 Base-Backbone interact. energy: -1.067 local terms energy: -206.145413 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -37.876 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -537.520884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.920884 (E_RNA) where: Base-Base interactions energy: -280.714 where: short stacking energy: -130.140 Base-Backbone interact. energy: -1.243 local terms energy: -179.963347 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1013.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.335304 (E_RNA) where: Base-Base interactions energy: -601.065 where: short stacking energy: -296.415 Base-Backbone interact. energy: -1.577 local terms energy: -302.693433 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1003.785184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.785184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.785184 (E_RNA) where: Base-Base interactions energy: -597.754 where: short stacking energy: -283.253 Base-Backbone interact. energy: -1.047 local terms energy: -296.983832 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -978.440177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.440177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.240177 (E_RNA) where: Base-Base interactions energy: -581.549 where: short stacking energy: -256.815 Base-Backbone interact. energy: -0.546 local terms energy: -290.144805 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -84.024 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -914.277762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.277762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.077762 (E_RNA) where: Base-Base interactions energy: -546.462 where: short stacking energy: -253.883 Base-Backbone interact. energy: -0.392 local terms energy: -261.223929 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -793.694843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.694843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.494843 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -203.140 Base-Backbone interact. energy: -0.038 local terms energy: -252.008739 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -703.844973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.844973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644973 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -161.959 Base-Backbone interact. energy: 5.190 local terms energy: -222.176714 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -36.855 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -717.121802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.121802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.121802 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.644 local terms energy: -220.037714 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -672.968528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.968528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568528 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.503 local terms energy: -204.287547 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -33.006 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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -646.915046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.915046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515046 (E_RNA) where: Base-Base interactions energy: -359.164 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.077 local terms energy: -183.273936 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -35.702 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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -567.309235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109235 (E_RNA) where: Base-Base interactions energy: -276.612 where: short stacking energy: -125.001 Base-Backbone interact. energy: -1.009 local terms energy: -210.488689 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -24.978 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1018.525291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.525291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.525291 (E_RNA) where: Base-Base interactions energy: -603.839 where: short stacking energy: -294.090 Base-Backbone interact. energy: -0.846 local terms energy: -305.840197 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -87.724 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -998.452741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.452741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.452741 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -274.796 Base-Backbone interact. energy: -0.492 local terms energy: -299.569314 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -979.327961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.327961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.327961 (E_RNA) where: Base-Base interactions energy: -581.167 where: short stacking energy: -268.083 Base-Backbone interact. energy: -1.223 local terms energy: -288.938103 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -79.858 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -922.747478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.747478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.347478 (E_RNA) where: Base-Base interactions energy: -550.327 where: short stacking energy: -241.789 Base-Backbone interact. energy: -1.724 local terms energy: -266.296564 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -62.388 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -788.286855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.286855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.886855 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -223.581 Base-Backbone interact. energy: -0.859 local terms energy: -243.700354 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -52.542 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -724.456940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.456940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.256940 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -182.759 Base-Backbone interact. energy: -0.755 local terms energy: -229.708858 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.367 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -681.008028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.008028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.808028 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -163.223 Base-Backbone interact. energy: 0.703 local terms energy: -207.949979 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -39.728 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -670.366567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.366567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366567 (E_RNA) where: Base-Base interactions energy: -352.097 where: short stacking energy: -158.003 Base-Backbone interact. energy: -1.379 local terms energy: -208.890413 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -662.096401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.096401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896401 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.950 local terms energy: -191.826250 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -29.348 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -568.524495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324495 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -147.081 Base-Backbone interact. energy: -1.118 local terms energy: -177.468370 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -23.759 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -999.758216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.758216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.758216 (E_RNA) where: Base-Base interactions energy: -602.471 where: short stacking energy: -289.673 Base-Backbone interact. energy: -1.514 local terms energy: -287.772495 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -84.073 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1002.617537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.617537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.417537 (E_RNA) where: Base-Base interactions energy: -588.692 where: short stacking energy: -290.309 Base-Backbone interact. energy: -0.578 local terms energy: -307.147451 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -91.885 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -977.337370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.337370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.137370 (E_RNA) where: Base-Base interactions energy: -586.400 where: short stacking energy: -261.211 Base-Backbone interact. energy: -0.795 local terms energy: -283.942166 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -78.795 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -917.650227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.650227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.650227 (E_RNA) where: Base-Base interactions energy: -538.889 where: short stacking energy: -250.973 Base-Backbone interact. energy: -0.676 local terms energy: -270.085746 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -783.246833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.246833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.246833 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -219.597 Base-Backbone interact. energy: -0.354 local terms energy: -231.597824 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -51.770 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: 98 Temperature: 1.150000 Total energy: -727.609493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.609493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.209493 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.615 local terms energy: -226.031381 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -43.405 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -711.678878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.678878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.478878 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -174.923 Base-Backbone interact. energy: -1.046 local terms energy: -226.860392 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -42.009 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -689.666076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.666076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266076 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -176.346 Base-Backbone interact. energy: -1.481 local terms energy: -197.376871 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -35.474 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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -654.867866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.867866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467866 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -166.620 Base-Backbone interact. energy: 0.841 local terms energy: -191.217375 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -39.821 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -557.146993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.546993 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.477 local terms energy: -181.388814 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1013.981301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.981301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.781301 (E_RNA) where: Base-Base interactions energy: -598.701 where: short stacking energy: -296.357 Base-Backbone interact. energy: -1.617 local terms energy: -307.463112 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -988.931249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.931249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.931249 (E_RNA) where: Base-Base interactions energy: -577.809 where: short stacking energy: -268.864 Base-Backbone interact. energy: 0.322 local terms energy: -303.444303 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -86.447 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -971.255557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.255557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.255557 (E_RNA) where: Base-Base interactions energy: -568.031 where: short stacking energy: -256.415 Base-Backbone interact. energy: -2.440 local terms energy: -292.784144 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -82.033 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -950.057474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.057474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.057474 (E_RNA) where: Base-Base interactions energy: -574.558 where: short stacking energy: -261.639 Base-Backbone interact. energy: -0.012 local terms energy: -267.487963 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -779.968508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.968508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.768508 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -215.445 Base-Backbone interact. energy: 5.987 local terms energy: -249.616342 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -718.989280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.989280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989280 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -173.549 Base-Backbone interact. energy: 0.015 local terms energy: -222.660529 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -40.944 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -719.935429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.935429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535429 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -188.677 Base-Backbone interact. energy: -1.181 local terms energy: -207.331810 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.522 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -682.498741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.498741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298741 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -165.071 Base-Backbone interact. energy: -1.498 local terms energy: -197.511021 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -662.580839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.580839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180839 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -160.462 Base-Backbone interact. energy: -3.056 local terms energy: -197.188220 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -29.644 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -559.097870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.897870 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.994 local terms energy: -186.578684 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -25.421 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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -999.244663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.244663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.244663 (E_RNA) where: Base-Base interactions energy: -594.880 where: short stacking energy: -285.660 Base-Backbone interact. energy: -0.575 local terms energy: -295.789222 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -88.166 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1000.369234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.369234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.969234 (E_RNA) where: Base-Base interactions energy: -594.529 where: short stacking energy: -279.299 Base-Backbone interact. energy: -0.813 local terms energy: -300.627288 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -965.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.008456 (E_RNA) where: Base-Base interactions energy: -592.630 where: short stacking energy: -272.595 Base-Backbone interact. energy: -0.286 local terms energy: -266.092299 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -74.137 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -949.018796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.018796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.818796 (E_RNA) where: Base-Base interactions energy: -569.429 where: short stacking energy: -273.350 Base-Backbone interact. energy: -0.993 local terms energy: -272.396407 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -782.962051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.962051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.962051 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -204.059 Base-Backbone interact. energy: -1.370 local terms energy: -244.837239 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -56.472 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: 100 Temperature: 1.150000 Total energy: -748.795908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.795908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.795908 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -197.537 Base-Backbone interact. energy: -0.719 local terms energy: -244.378412 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -55.482 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -735.375195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.375195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.175195 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -181.570 Base-Backbone interact. energy: -0.974 local terms energy: -227.712192 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -41.850 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -693.007772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.007772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607772 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.977 local terms energy: -222.835634 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -690.926114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.926114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926114 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -161.342 Base-Backbone interact. energy: -1.997 local terms energy: -205.853539 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -32.764 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -550.058527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.458527 (E_RNA) where: Base-Base interactions energy: -283.600 where: short stacking energy: -129.767 Base-Backbone interact. energy: -1.896 local terms energy: -188.962477 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1003.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.793685 (E_RNA) where: Base-Base interactions energy: -588.556 where: short stacking energy: -280.293 Base-Backbone interact. energy: -1.440 local terms energy: -305.797653 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -86.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -980.723735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.723735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.723735 (E_RNA) where: Base-Base interactions energy: -578.071 where: short stacking energy: -283.275 Base-Backbone interact. energy: -0.765 local terms energy: -293.887626 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -976.052075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.052075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.052075 (E_RNA) where: Base-Base interactions energy: -592.385 where: short stacking energy: -282.576 Base-Backbone interact. energy: -1.461 local terms energy: -274.205897 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -943.462141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.462141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.062141 (E_RNA) where: Base-Base interactions energy: -569.916 where: short stacking energy: -252.631 Base-Backbone interact. energy: -0.480 local terms energy: -268.666223 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -78.499 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -804.953690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.953690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.953690 (E_RNA) where: Base-Base interactions energy: -446.814 where: short stacking energy: -217.995 Base-Backbone interact. energy: -1.418 local terms energy: -248.721925 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -49.419 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -739.651383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.651383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.451383 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -188.986 Base-Backbone interact. energy: -0.483 local terms energy: -226.648605 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.370 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -725.990000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.990000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.790000 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -195.827 Base-Backbone interact. energy: -0.684 local terms energy: -222.097960 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -50.062 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -669.268709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.268709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068709 (E_RNA) where: Base-Base interactions energy: -362.363 where: short stacking energy: -162.826 Base-Backbone interact. energy: -1.185 local terms energy: -199.519952 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -641.032961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.032961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032961 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -143.705 Base-Backbone interact. energy: -1.059 local terms energy: -199.517046 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -24.904 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -543.422577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422577 (E_RNA) where: Base-Base interactions energy: -289.875 where: short stacking energy: -140.526 Base-Backbone interact. energy: 3.598 local terms energy: -185.144972 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -30.622 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: 102 Temperature: 0.900000 Total energy: -980.993401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.993401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.993401 (E_RNA) where: Base-Base interactions energy: -576.473 where: short stacking energy: -267.801 Base-Backbone interact. energy: -0.196 local terms energy: -296.325037 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -82.264 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -981.436225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.436225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.236225 (E_RNA) where: Base-Base interactions energy: -576.209 where: short stacking energy: -282.827 Base-Backbone interact. energy: 2.542 local terms energy: -301.569208 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -974.383243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.383243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.183243 (E_RNA) where: Base-Base interactions energy: -577.146 where: short stacking energy: -262.537 Base-Backbone interact. energy: -0.187 local terms energy: -290.850161 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -79.678 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -949.204767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.204767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.204767 (E_RNA) where: Base-Base interactions energy: -569.723 where: short stacking energy: -266.838 Base-Backbone interact. energy: 2.499 local terms energy: -273.980102 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -81.763 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -739.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.809575 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -175.785 Base-Backbone interact. energy: -1.220 local terms energy: -241.015770 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -50.152 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -776.692218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.692218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.292218 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -209.750 Base-Backbone interact. energy: 2.527 local terms energy: -231.478940 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -56.751 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -710.315781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.315781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915781 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.691 local terms energy: -206.619875 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -38.198 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -680.061677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.061677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.861677 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -163.800 Base-Backbone interact. energy: -2.378 local terms energy: -197.367670 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -644.697438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.697438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097438 (E_RNA) where: Base-Base interactions energy: -355.407 where: short stacking energy: -148.756 Base-Backbone interact. energy: 0.302 local terms energy: -186.991671 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -567.279788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.879788 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -122.266 Base-Backbone interact. energy: -1.696 local terms energy: -156.562039 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -19.281 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: 103 Temperature: 0.900000 Total energy: -979.510502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.510502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.310502 (E_RNA) where: Base-Base interactions energy: -594.695 where: short stacking energy: -274.027 Base-Backbone interact. energy: 2.187 local terms energy: -280.802258 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -999.908293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.908293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.908293 (E_RNA) where: Base-Base interactions energy: -600.222 where: short stacking energy: -277.345 Base-Backbone interact. energy: -0.326 local terms energy: -291.360291 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -942.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.386298 (E_RNA) where: Base-Base interactions energy: -548.715 where: short stacking energy: -270.485 Base-Backbone interact. energy: -1.112 local terms energy: -284.558826 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -949.114619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.114619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.714619 (E_RNA) where: Base-Base interactions energy: -552.940 where: short stacking energy: -258.784 Base-Backbone interact. energy: -0.768 local terms energy: -291.006699 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -82.808 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -768.562521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.562521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.562521 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -191.781 Base-Backbone interact. energy: -1.496 local terms energy: -246.308157 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -43.326 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: 103 Temperature: 1.150000 Total energy: -749.840476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.840476 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -197.497 Base-Backbone interact. energy: -0.374 local terms energy: -213.248899 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -46.081 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -725.770562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.770562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.570562 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.005 local terms energy: -215.107707 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -48.165 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -661.142280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.142280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142280 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -146.458 Base-Backbone interact. energy: -2.155 local terms energy: -197.832956 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -687.055534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.055534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.655534 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.371 local terms energy: -211.951637 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -45.172 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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -617.500289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.500289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.100289 (E_RNA) where: Base-Base interactions energy: -320.554 where: short stacking energy: -133.548 Base-Backbone interact. energy: 0.053 local terms energy: -192.599832 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -23.460 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: 104 Temperature: 0.900000 Total energy: -1005.015466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.815466 (E_RNA) where: Base-Base interactions energy: -608.246 where: short stacking energy: -272.102 Base-Backbone interact. energy: -1.284 local terms energy: -289.285461 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1000.109446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.109446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.109446 (E_RNA) where: Base-Base interactions energy: -600.592 where: short stacking energy: -287.483 Base-Backbone interact. energy: -1.508 local terms energy: -290.009797 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -962.240403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.240403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.840403 (E_RNA) where: Base-Base interactions energy: -571.631 where: short stacking energy: -274.610 Base-Backbone interact. energy: -1.670 local terms energy: -284.539365 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -918.220728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.220728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.020728 (E_RNA) where: Base-Base interactions energy: -535.044 where: short stacking energy: -265.879 Base-Backbone interact. energy: -0.530 local terms energy: -276.446660 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -816.316202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.316202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.116202 (E_RNA) where: Base-Base interactions energy: -455.619 where: short stacking energy: -219.939 Base-Backbone interact. energy: -1.159 local terms energy: -253.337611 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -758.553923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.553923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.553923 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -203.306 Base-Backbone interact. energy: -1.183 local terms energy: -215.407210 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -56.877 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -740.714957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.714957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.314957 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -205.740 Base-Backbone interact. energy: -1.463 local terms energy: -213.838314 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -42.551 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -693.861583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.861583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461583 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -168.404 Base-Backbone interact. energy: -1.126 local terms energy: -207.071111 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -31.192 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -644.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789165 (E_RNA) where: Base-Base interactions energy: -350.710 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.890 local terms energy: -187.189279 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -26.144 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: 104 Temperature: 1.350000 Total energy: -635.763041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.763041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363041 (E_RNA) where: Base-Base interactions energy: -334.005 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.490 local terms energy: -196.867896 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -25.167 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: 105 Temperature: 0.900000 Total energy: -989.617155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.617155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.617155 (E_RNA) where: Base-Base interactions energy: -590.770 where: short stacking energy: -275.673 Base-Backbone interact. energy: 1.082 local terms energy: -291.929606 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1003.965174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.965174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.965174 (E_RNA) where: Base-Base interactions energy: -594.107 where: short stacking energy: -272.934 Base-Backbone interact. energy: -0.180 local terms energy: -301.677666 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -952.464928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.464928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.464928 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -263.443 Base-Backbone interact. energy: -0.828 local terms energy: -277.875733 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -923.318212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.318212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.118212 (E_RNA) where: Base-Base interactions energy: -533.424 where: short stacking energy: -250.860 Base-Backbone interact. energy: -0.457 local terms energy: -283.237580 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -77.834 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -817.107928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.107928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.107928 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -211.504 Base-Backbone interact. energy: -1.360 local terms energy: -243.297917 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -47.714 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: 105 Temperature: 1.150000 Total energy: -776.972956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.972956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.972956 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -196.758 Base-Backbone interact. energy: -0.592 local terms energy: -248.784324 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -59.080 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: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -764.094317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.094317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.894317 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -202.014 Base-Backbone interact. energy: -0.790 local terms energy: -246.829410 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -52.405 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -660.533408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.533408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933408 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -158.745 Base-Backbone interact. energy: -2.345 local terms energy: -192.254072 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -33.417 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -643.294446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.294446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894446 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -148.200 Base-Backbone interact. energy: -1.539 local terms energy: -196.746222 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -636.370930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.370930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.370930 (E_RNA) where: Base-Base interactions energy: -337.175 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.467 local terms energy: -190.729068 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1026.529334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.529334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.529334 (E_RNA) where: Base-Base interactions energy: -607.883 where: short stacking energy: -298.964 Base-Backbone interact. energy: -0.272 local terms energy: -310.374811 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -981.671519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.671519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.671519 (E_RNA) where: Base-Base interactions energy: -590.367 where: short stacking energy: -275.945 Base-Backbone interact. energy: -0.784 local terms energy: -282.520490 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -76.797 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -924.776562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.776562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.776562 (E_RNA) where: Base-Base interactions energy: -549.301 where: short stacking energy: -253.897 Base-Backbone interact. energy: 0.379 local terms energy: -267.854231 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -916.181232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.181232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.981232 (E_RNA) where: Base-Base interactions energy: -545.901 where: short stacking energy: -247.844 Base-Backbone interact. energy: 0.439 local terms energy: -264.519818 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -82.476 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -769.080040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.080040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.080040 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -203.584 Base-Backbone interact. energy: 0.460 local terms energy: -238.722410 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -51.631 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -796.301176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.301176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.101176 (E_RNA) where: Base-Base interactions energy: -451.795 where: short stacking energy: -215.480 Base-Backbone interact. energy: -1.170 local terms energy: -237.136251 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -54.714 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -685.706167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.706167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706167 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.444 local terms energy: -208.940178 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -37.141 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -722.763004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.763004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363004 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -179.805 Base-Backbone interact. energy: -1.626 local terms energy: -217.321410 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -43.988 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -709.842117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.842117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042117 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -178.148 Base-Backbone interact. energy: -0.743 local terms energy: -220.554021 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -47.041 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: 106 Temperature: 1.350000 Total energy: -623.848795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.848795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448795 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -121.955 Base-Backbone interact. energy: -1.813 local terms energy: -187.506447 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -28.065 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1036.828833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.828833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.228833 (E_RNA) where: Base-Base interactions energy: -634.133 where: short stacking energy: -300.706 Base-Backbone interact. energy: -0.213 local terms energy: -299.882768 where: bonds (distance) C4'-P energy: -61.571 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -83.469 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -966.213375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.213375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.013375 (E_RNA) where: Base-Base interactions energy: -564.996 where: short stacking energy: -254.977 Base-Backbone interact. energy: -0.232 local terms energy: -294.785260 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -976.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.089568 (E_RNA) where: Base-Base interactions energy: -579.727 where: short stacking energy: -277.160 Base-Backbone interact. energy: -0.321 local terms energy: -288.041441 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -88.789 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -920.528583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.528583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.528583 (E_RNA) where: Base-Base interactions energy: -534.158 where: short stacking energy: -233.495 Base-Backbone interact. energy: -0.870 local terms energy: -277.499959 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -77.165 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: 107 Temperature: 1.100000 Total energy: -800.416150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.416150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.016150 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -213.855 Base-Backbone interact. energy: -0.960 local terms energy: -253.353909 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -60.347 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -800.126146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.126146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.926146 (E_RNA) where: Base-Base interactions energy: -457.412 where: short stacking energy: -228.326 Base-Backbone interact. energy: -0.770 local terms energy: -235.744612 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -56.780 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -698.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967908 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -169.703 Base-Backbone interact. energy: 0.230 local terms energy: -204.750442 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -32.579 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -721.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.097186 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -186.405 Base-Backbone interact. energy: -1.877 local terms energy: -188.766403 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -36.653 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -724.276267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.276267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.276267 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -186.132 Base-Backbone interact. energy: -0.545 local terms energy: -213.395056 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.699 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -621.668199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.668199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.668199 (E_RNA) where: Base-Base interactions energy: -323.209 where: short stacking energy: -126.918 Base-Backbone interact. energy: 0.034 local terms energy: -190.493287 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1050.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.491431 (E_RNA) where: Base-Base interactions energy: -623.416 where: short stacking energy: -301.318 Base-Backbone interact. energy: -0.233 local terms energy: -318.842596 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -90.871 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -984.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.050508 (E_RNA) where: Base-Base interactions energy: -579.047 where: short stacking energy: -276.865 Base-Backbone interact. energy: -0.271 local terms energy: -298.732294 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -78.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -970.307922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.307922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.907922 (E_RNA) where: Base-Base interactions energy: -571.385 where: short stacking energy: -270.687 Base-Backbone interact. energy: -0.184 local terms energy: -294.338243 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -933.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.793284 (E_RNA) where: Base-Base interactions energy: -556.001 where: short stacking energy: -258.265 Base-Backbone interact. energy: -0.399 local terms energy: -272.392507 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -75.118 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -769.584240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.584240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.984240 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -205.645 Base-Backbone interact. energy: 0.267 local terms energy: -228.948491 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -52.739 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -735.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.546227 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -192.660 Base-Backbone interact. energy: -0.177 local terms energy: -215.442720 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.542 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -715.417839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.417839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817839 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -187.926 Base-Backbone interact. energy: -0.428 local terms energy: -225.273639 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -675.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616138 (E_RNA) where: Base-Base interactions energy: -348.094 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.929 local terms energy: -223.593419 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -32.611 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -642.749699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.749699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.749699 (E_RNA) where: Base-Base interactions energy: -351.608 where: short stacking energy: -143.576 Base-Backbone interact. energy: 1.987 local terms energy: -185.128695 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -23.269 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: 108 Temperature: 1.350000 Total energy: -581.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946284 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.172 local terms energy: -187.914160 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -28.681 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1020.167235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.167235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.167235 (E_RNA) where: Base-Base interactions energy: -604.431 where: short stacking energy: -285.039 Base-Backbone interact. energy: -0.062 local terms energy: -307.674128 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1001.996617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.996617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.996617 (E_RNA) where: Base-Base interactions energy: -595.320 where: short stacking energy: -290.028 Base-Backbone interact. energy: -0.953 local terms energy: -297.723369 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -955.214167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.214167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.214167 (E_RNA) where: Base-Base interactions energy: -576.261 where: short stacking energy: -278.906 Base-Backbone interact. energy: -0.146 local terms energy: -270.807072 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -881.031495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.031495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.031495 (E_RNA) where: Base-Base interactions energy: -525.774 where: short stacking energy: -229.358 Base-Backbone interact. energy: -0.256 local terms energy: -247.002052 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -67.189 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -800.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.274722 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -233.265 Base-Backbone interact. energy: 0.612 local terms energy: -233.489554 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -717.374001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.374001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374001 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -175.802 Base-Backbone interact. energy: -1.060 local terms energy: -222.740851 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -32.540 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -731.799108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.799108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.399108 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.197 local terms energy: -234.065180 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -41.548 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -662.397542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.397542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197542 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.373 local terms energy: -191.474755 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -31.334 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -685.125391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.125391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925391 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -168.261 Base-Backbone interact. energy: -1.194 local terms energy: -198.565868 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -30.082 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: 109 Temperature: 1.350000 Total energy: -620.667266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.667266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.267266 (E_RNA) where: Base-Base interactions energy: -320.174 where: short stacking energy: -113.962 Base-Backbone interact. energy: 4.916 local terms energy: -201.009180 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -13.807 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1023.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.871609 (E_RNA) where: Base-Base interactions energy: -609.979 where: short stacking energy: -292.055 Base-Backbone interact. energy: -0.758 local terms energy: -305.134698 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -88.959 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1006.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.745751 (E_RNA) where: Base-Base interactions energy: -603.786 where: short stacking energy: -285.752 Base-Backbone interact. energy: 1.222 local terms energy: -298.181189 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -941.111997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.111997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.911997 (E_RNA) where: Base-Base interactions energy: -558.162 where: short stacking energy: -264.504 Base-Backbone interact. energy: -1.004 local terms energy: -275.746277 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -73.312 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -927.689599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.689599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.689599 (E_RNA) where: Base-Base interactions energy: -551.701 where: short stacking energy: -252.327 Base-Backbone interact. energy: -0.024 local terms energy: -267.964500 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -769.264312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.264312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.264312 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -188.354 Base-Backbone interact. energy: -0.434 local terms energy: -234.982432 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -49.578 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -781.352739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.352739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.352739 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -211.349 Base-Backbone interact. energy: -1.315 local terms energy: -242.284982 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -54.697 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -716.981373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.981373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981373 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -191.172 Base-Backbone interact. energy: -0.077 local terms energy: -213.617676 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -52.427 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -660.721684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.721684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121684 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.600 local terms energy: -196.677208 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.254 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -665.425022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.425022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225022 (E_RNA) where: Base-Base interactions energy: -385.761 where: short stacking energy: -171.393 Base-Backbone interact. energy: 1.616 local terms energy: -175.080661 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -38.674 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: 110 Temperature: 1.350000 Total energy: -618.756290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.756290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.556290 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.833 local terms energy: -183.795225 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -28.034 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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1020.754127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.754127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.754127 (E_RNA) where: Base-Base interactions energy: -608.339 where: short stacking energy: -292.693 Base-Backbone interact. energy: -1.426 local terms energy: -302.988694 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1006.592730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.592730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.392730 (E_RNA) where: Base-Base interactions energy: -607.030 where: short stacking energy: -292.493 Base-Backbone interact. energy: -0.494 local terms energy: -292.868115 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -938.261553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.261553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.861553 (E_RNA) where: Base-Base interactions energy: -542.839 where: short stacking energy: -260.818 Base-Backbone interact. energy: -0.422 local terms energy: -290.600222 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -927.073179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.073179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.073179 (E_RNA) where: Base-Base interactions energy: -553.490 where: short stacking energy: -262.571 Base-Backbone interact. energy: 0.787 local terms energy: -266.370937 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -790.063567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.063567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.863567 (E_RNA) where: Base-Base interactions energy: -451.447 where: short stacking energy: -204.577 Base-Backbone interact. energy: 0.199 local terms energy: -232.615991 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -790.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.486684 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -205.813 Base-Backbone interact. energy: -0.619 local terms energy: -240.368263 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -56.446 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -720.488137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.488137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.288137 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -175.253 Base-Backbone interact. energy: 1.150 local terms energy: -215.235562 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -41.275 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -661.316770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.316770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716770 (E_RNA) where: Base-Base interactions energy: -339.532 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.365 local terms energy: -218.818914 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -34.485 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -655.487246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.487246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487246 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -133.262 Base-Backbone interact. energy: -2.448 local terms energy: -189.358055 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -25.859 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: 111 Temperature: 1.350000 Total energy: -662.276626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.276626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676626 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.881 local terms energy: -188.781665 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1045.499077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.499077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.299077 (E_RNA) where: Base-Base interactions energy: -624.445 where: short stacking energy: -289.100 Base-Backbone interact. energy: 0.480 local terms energy: -315.334083 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -91.786 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -994.236662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.036662 (E_RNA) where: Base-Base interactions energy: -588.809 where: short stacking energy: -279.596 Base-Backbone interact. energy: -1.157 local terms energy: -298.071127 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -89.847 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -932.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.599507 (E_RNA) where: Base-Base interactions energy: -553.395 where: short stacking energy: -254.677 Base-Backbone interact. energy: -0.762 local terms energy: -270.442209 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -871.069261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.069261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.069261 (E_RNA) where: Base-Base interactions energy: -504.069 where: short stacking energy: -228.697 Base-Backbone interact. energy: -0.777 local terms energy: -258.222617 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -813.936015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.736015 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -219.793 Base-Backbone interact. energy: 0.300 local terms energy: -240.920141 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -814.824826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.824826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.824826 (E_RNA) where: Base-Base interactions energy: -466.636 where: short stacking energy: -197.130 Base-Backbone interact. energy: -0.548 local terms energy: -239.641171 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -55.411 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -721.762312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.762312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.762312 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -188.056 Base-Backbone interact. energy: -0.206 local terms energy: -217.278822 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.178 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -676.466606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.466606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866606 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -175.361 Base-Backbone interact. energy: 0.604 local terms energy: -218.958658 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -46.792 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -647.524416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524416 (E_RNA) where: Base-Base interactions energy: -354.520 where: short stacking energy: -140.208 Base-Backbone interact. energy: 1.035 local terms energy: -186.039800 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -19.861 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: 112 Temperature: 1.350000 Total energy: -639.060191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.060191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660191 (E_RNA) where: Base-Base interactions energy: -347.793 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.310 local terms energy: -186.557099 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -12.236 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1044.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.838070 (E_RNA) where: Base-Base interactions energy: -613.165 where: short stacking energy: -295.248 Base-Backbone interact. energy: -0.124 local terms energy: -323.548841 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -94.405 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -979.539143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.539143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.339143 (E_RNA) where: Base-Base interactions energy: -561.915 where: short stacking energy: -281.493 Base-Backbone interact. energy: -0.389 local terms energy: -311.035245 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -980.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.060668 (E_RNA) where: Base-Base interactions energy: -586.784 where: short stacking energy: -273.642 Base-Backbone interact. energy: -0.579 local terms energy: -286.698120 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -86.077 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -880.033330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.033330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.033330 (E_RNA) where: Base-Base interactions energy: -500.674 where: short stacking energy: -239.423 Base-Backbone interact. energy: -0.362 local terms energy: -270.997330 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -71.851 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -780.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.195746 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -215.813 Base-Backbone interact. energy: -0.460 local terms energy: -233.156972 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -844.394841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.394841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.194841 (E_RNA) where: Base-Base interactions energy: -491.227 where: short stacking energy: -243.604 Base-Backbone interact. energy: -0.562 local terms energy: -246.405484 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -68.308 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -750.086820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.086820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.086820 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -192.719 Base-Backbone interact. energy: -1.197 local terms energy: -221.889489 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -44.227 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -659.692998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.692998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292998 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.273 local terms energy: -186.017290 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -17.003 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -664.393942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.393942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193942 (E_RNA) where: Base-Base interactions energy: -357.872 where: short stacking energy: -155.472 Base-Backbone interact. energy: 0.134 local terms energy: -200.455408 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -23.407 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: 113 Temperature: 1.350000 Total energy: -608.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.764211 (E_RNA) where: Base-Base interactions energy: -324.617 where: short stacking energy: -119.453 Base-Backbone interact. energy: -1.902 local terms energy: -179.245242 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1020.665565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.665565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.665565 (E_RNA) where: Base-Base interactions energy: -609.969 where: short stacking energy: -291.006 Base-Backbone interact. energy: -0.935 local terms energy: -301.761877 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -92.511 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -974.027277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.027277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.827277 (E_RNA) where: Base-Base interactions energy: -589.965 where: short stacking energy: -276.965 Base-Backbone interact. energy: -2.743 local terms energy: -275.119330 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -82.332 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -964.110106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.110106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.910106 (E_RNA) where: Base-Base interactions energy: -563.770 where: short stacking energy: -279.103 Base-Backbone interact. energy: -1.122 local terms energy: -293.017724 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -80.233 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -871.200889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.200889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200889 (E_RNA) where: Base-Base interactions energy: -497.885 where: short stacking energy: -239.651 Base-Backbone interact. energy: -0.483 local terms energy: -264.832109 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -70.431 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -852.164470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.164470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.964470 (E_RNA) where: Base-Base interactions energy: -484.358 where: short stacking energy: -217.429 Base-Backbone interact. energy: -0.495 local terms energy: -261.110811 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -750.286871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.286871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.286871 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -189.695 Base-Backbone interact. energy: -0.697 local terms energy: -246.275321 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -54.792 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -741.134079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.134079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.134079 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -194.257 Base-Backbone interact. energy: -0.662 local terms energy: -211.750636 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -48.501 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -663.483359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.483359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083359 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -158.275 Base-Backbone interact. energy: -2.222 local terms energy: -198.049259 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -32.867 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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -677.241332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.241332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241332 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -172.186 Base-Backbone interact. energy: 1.991 local terms energy: -201.380857 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.120 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: 114 Temperature: 1.350000 Total energy: -613.577750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377750 (E_RNA) where: Base-Base interactions energy: -344.217 where: short stacking energy: -123.621 Base-Backbone interact. energy: 1.281 local terms energy: -164.441306 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -9.890 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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1040.933440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.933440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.933440 (E_RNA) where: Base-Base interactions energy: -611.545 where: short stacking energy: -299.784 Base-Backbone interact. energy: -0.388 local terms energy: -321.001124 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -92.512 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -975.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.323827 (E_RNA) where: Base-Base interactions energy: -570.787 where: short stacking energy: -279.489 Base-Backbone interact. energy: -1.704 local terms energy: -294.832890 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -82.651 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -977.752260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.752260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.752260 (E_RNA) where: Base-Base interactions energy: -590.508 where: short stacking energy: -281.360 Base-Backbone interact. energy: 0.116 local terms energy: -279.359670 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -860.629792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.629792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.429792 (E_RNA) where: Base-Base interactions energy: -506.440 where: short stacking energy: -217.401 Base-Backbone interact. energy: 0.033 local terms energy: -248.022296 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -845.397991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.397991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.797991 (E_RNA) where: Base-Base interactions energy: -478.035 where: short stacking energy: -217.100 Base-Backbone interact. energy: -1.433 local terms energy: -263.329882 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -63.917 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -767.725852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.725852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.525852 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -206.050 Base-Backbone interact. energy: -0.271 local terms energy: -228.536056 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -58.258 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -726.778774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.778774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.578774 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -193.452 Base-Backbone interact. energy: 2.763 local terms energy: -223.073128 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -43.289 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -695.921711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.921711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321711 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.549 local terms energy: -208.004011 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -41.233 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -632.671315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.671315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471315 (E_RNA) where: Base-Base interactions energy: -330.168 where: short stacking energy: -136.561 Base-Backbone interact. energy: -1.984 local terms energy: -194.318687 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -27.885 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: 115 Temperature: 1.350000 Total energy: -583.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.523848 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.506 local terms energy: -163.679305 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -10.052 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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1026.698098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.698098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.298098 (E_RNA) where: Base-Base interactions energy: -614.146 where: short stacking energy: -301.229 Base-Backbone interact. energy: -0.121 local terms energy: -308.030915 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -937.124113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.124113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.124113 (E_RNA) where: Base-Base interactions energy: -531.883 where: short stacking energy: -260.496 Base-Backbone interact. energy: -0.824 local terms energy: -296.417466 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -987.803906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.603906 (E_RNA) where: Base-Base interactions energy: -600.329 where: short stacking energy: -291.024 Base-Backbone interact. energy: 0.039 local terms energy: -281.313755 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -85.504 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -869.403981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.403981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.203981 (E_RNA) where: Base-Base interactions energy: -494.645 where: short stacking energy: -221.633 Base-Backbone interact. energy: -1.011 local terms energy: -267.548685 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -794.536373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.536373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.936373 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -198.563 Base-Backbone interact. energy: -0.911 local terms energy: -253.692872 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -55.358 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -780.555836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.555836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.155836 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -208.654 Base-Backbone interact. energy: -0.706 local terms energy: -230.654373 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -52.432 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -716.699169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.699169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499169 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.668 local terms energy: -230.906825 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -33.056 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -706.412327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.412327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.812327 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.550 local terms energy: -226.228750 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -40.188 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -646.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126381 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -156.878 Base-Backbone interact. energy: -1.975 local terms energy: -170.651890 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -23.442 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: 116 Temperature: 1.350000 Total energy: -602.504343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.104343 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.527 local terms energy: -168.612288 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -23.803 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1036.450392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.450392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.450392 (E_RNA) where: Base-Base interactions energy: -621.177 where: short stacking energy: -306.578 Base-Backbone interact. energy: -0.091 local terms energy: -307.182043 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -69.225 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1009.310042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.310042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.110042 (E_RNA) where: Base-Base interactions energy: -599.921 where: short stacking energy: -283.102 Base-Backbone interact. energy: -1.153 local terms energy: -302.036853 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -88.574 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -921.971729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.971729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.971729 (E_RNA) where: Base-Base interactions energy: -528.833 where: short stacking energy: -251.494 Base-Backbone interact. energy: 0.646 local terms energy: -285.784566 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -883.883612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.883612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.883612 (E_RNA) where: Base-Base interactions energy: -518.394 where: short stacking energy: -237.567 Base-Backbone interact. energy: -0.976 local terms energy: -256.513210 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -73.183 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -771.086355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.086355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.086355 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -186.907 Base-Backbone interact. energy: -1.089 local terms energy: -220.554435 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -38.361 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -752.306007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.306007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.706007 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -187.265 Base-Backbone interact. energy: 0.180 local terms energy: -234.014941 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -690.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480198 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -159.275 Base-Backbone interact. energy: -1.902 local terms energy: -217.398597 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -38.387 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -666.117176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.117176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117176 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -165.170 Base-Backbone interact. energy: 0.123 local terms energy: -194.015644 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -661.782889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.782889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582889 (E_RNA) where: Base-Base interactions energy: -357.055 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.436 local terms energy: -198.092052 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -38.397 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: 117 Temperature: 1.350000 Total energy: -606.036431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.636431 (E_RNA) where: Base-Base interactions energy: -331.853 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.133 local terms energy: -169.650554 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -15.090 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1037.268315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.268315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.268315 (E_RNA) where: Base-Base interactions energy: -616.555 where: short stacking energy: -290.691 Base-Backbone interact. energy: -1.316 local terms energy: -311.397161 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -96.154 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1004.669299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.669299 (E_RNA) where: Base-Base interactions energy: -596.249 where: short stacking energy: -284.179 Base-Backbone interact. energy: -1.514 local terms energy: -298.906664 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -915.796866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.796866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.596866 (E_RNA) where: Base-Base interactions energy: -536.361 where: short stacking energy: -250.900 Base-Backbone interact. energy: 1.547 local terms energy: -274.782928 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -904.989090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.989090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.789090 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -250.574 Base-Backbone interact. energy: -1.441 local terms energy: -263.571710 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -811.417162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.417162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.417162 (E_RNA) where: Base-Base interactions energy: -453.312 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.700 local terms energy: -249.405840 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -49.571 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -740.696516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.696516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.696516 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -192.740 Base-Backbone interact. energy: 2.352 local terms energy: -238.528152 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -44.628 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -685.725856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.725856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525856 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -148.609 Base-Backbone interact. energy: -1.085 local terms energy: -217.030569 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -38.769 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -673.347093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.347093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147093 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.071 local terms energy: -210.537893 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -33.724 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -691.026359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.026359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426359 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -179.452 Base-Backbone interact. energy: 0.489 local terms energy: -203.974157 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -655.823265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.823265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223265 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.235 local terms energy: -187.141582 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1027.064356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.064356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.064356 (E_RNA) where: Base-Base interactions energy: -613.409 where: short stacking energy: -297.320 Base-Backbone interact. energy: -0.100 local terms energy: -305.555035 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1021.326500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.326500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.326500 (E_RNA) where: Base-Base interactions energy: -608.039 where: short stacking energy: -284.756 Base-Backbone interact. energy: -0.846 local terms energy: -304.441794 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -95.508 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -909.385287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.385287 (E_RNA) where: Base-Base interactions energy: -549.051 where: short stacking energy: -256.726 Base-Backbone interact. energy: 4.771 local terms energy: -257.105649 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -910.994282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.994282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.994282 (E_RNA) where: Base-Base interactions energy: -524.577 where: short stacking energy: -254.029 Base-Backbone interact. energy: -0.648 local terms energy: -277.769476 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -78.981 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -787.074044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.074044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.674044 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -193.123 Base-Backbone interact. energy: 0.690 local terms energy: -236.713325 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -41.409 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -759.993431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.993431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.793431 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.349 local terms energy: -240.920302 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -41.893 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -689.784251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.784251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784251 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.621 local terms energy: -190.824836 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -700.358591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.358591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158591 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.971 local terms energy: -203.767112 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -30.971 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: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -682.851396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.851396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851396 (E_RNA) where: Base-Base interactions energy: -365.486 where: short stacking energy: -161.659 Base-Backbone interact. energy: 1.541 local terms energy: -210.906863 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -32.920 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: 119 Temperature: 1.350000 Total energy: -617.200776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.200776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600776 (E_RNA) where: Base-Base interactions energy: -318.054 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.648 local terms energy: -195.898541 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1012.975729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.975729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.975729 (E_RNA) where: Base-Base interactions energy: -599.176 where: short stacking energy: -285.541 Base-Backbone interact. energy: -0.268 local terms energy: -305.532668 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1022.285853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.285853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.285853 (E_RNA) where: Base-Base interactions energy: -615.659 where: short stacking energy: -292.872 Base-Backbone interact. energy: 0.572 local terms energy: -299.199262 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -906.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.667260 (E_RNA) where: Base-Base interactions energy: -518.373 where: short stacking energy: -242.140 Base-Backbone interact. energy: -1.360 local terms energy: -278.934002 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -876.654599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.654599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.654599 (E_RNA) where: Base-Base interactions energy: -493.336 where: short stacking energy: -231.372 Base-Backbone interact. energy: 0.356 local terms energy: -275.675135 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -70.326 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -755.254742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.254742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.054742 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -197.538 Base-Backbone interact. energy: -1.788 local terms energy: -221.731632 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -761.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.607898 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -213.092 Base-Backbone interact. energy: -0.147 local terms energy: -224.234742 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -54.597 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -736.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.131517 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -192.024 Base-Backbone interact. energy: 1.131 local terms energy: -228.508683 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -687.928119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.928119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928119 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -153.558 Base-Backbone interact. energy: -1.105 local terms energy: -198.491459 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -651.843280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.843280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443280 (E_RNA) where: Base-Base interactions energy: -368.472 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.336 local terms energy: -178.635805 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -577.015396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215396 (E_RNA) where: Base-Base interactions energy: -309.182 where: short stacking energy: -148.110 Base-Backbone interact. energy: -1.866 local terms energy: -183.167914 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -25.513 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: 121 Temperature: 0.900000 Total energy: -1034.781264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.781264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.581264 (E_RNA) where: Base-Base interactions energy: -631.065 where: short stacking energy: -298.241 Base-Backbone interact. energy: -0.136 local terms energy: -297.380887 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -87.307 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1012.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.215600 (E_RNA) where: Base-Base interactions energy: -608.667 where: short stacking energy: -290.785 Base-Backbone interact. energy: -0.527 local terms energy: -297.021588 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -92.505 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -926.031202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.031202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.031202 (E_RNA) where: Base-Base interactions energy: -531.654 where: short stacking energy: -251.147 Base-Backbone interact. energy: -0.546 local terms energy: -285.831744 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -76.522 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -905.607607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.607607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.207607 (E_RNA) where: Base-Base interactions energy: -513.411 where: short stacking energy: -248.457 Base-Backbone interact. energy: -0.427 local terms energy: -287.369070 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -70.596 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -778.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.511838 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -189.168 Base-Backbone interact. energy: -1.017 local terms energy: -238.087526 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -50.289 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: 121 Temperature: 1.150000 Total energy: -774.816356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.816356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.816356 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -198.718 Base-Backbone interact. energy: 0.643 local terms energy: -247.208155 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -58.635 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -736.422331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.422331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.222331 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.718 local terms energy: -221.516708 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -35.703 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -670.228799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.228799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028799 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.461 local terms energy: -191.591369 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -31.643 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -670.807864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.807864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407864 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -161.400 Base-Backbone interact. energy: -1.078 local terms energy: -174.172014 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -555.237071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637071 (E_RNA) where: Base-Base interactions energy: -308.273 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.102 local terms energy: -153.261859 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -15.116 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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1030.653397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.653397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.653397 (E_RNA) where: Base-Base interactions energy: -619.239 where: short stacking energy: -285.412 Base-Backbone interact. energy: -0.381 local terms energy: -303.034005 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -89.047 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -994.967142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.967142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.767142 (E_RNA) where: Base-Base interactions energy: -590.605 where: short stacking energy: -289.671 Base-Backbone interact. energy: -1.082 local terms energy: -297.080375 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -91.001 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -974.132403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.132403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.132403 (E_RNA) where: Base-Base interactions energy: -585.972 where: short stacking energy: -281.727 Base-Backbone interact. energy: 2.339 local terms energy: -282.499538 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -84.221 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -906.889444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.889444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.889444 (E_RNA) where: Base-Base interactions energy: -540.969 where: short stacking energy: -237.604 Base-Backbone interact. energy: -0.267 local terms energy: -257.653950 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -71.224 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: 122 Temperature: 1.100000 Total energy: -798.234458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.234458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.034458 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -222.680 Base-Backbone interact. energy: -0.352 local terms energy: -259.673827 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -693.893475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.893475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493475 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.382 local terms energy: -195.889866 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -35.644 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -714.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.152981 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -181.295 Base-Backbone interact. energy: 1.735 local terms energy: -214.511449 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -700.277275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.277275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077275 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.962 local terms energy: -209.090199 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -30.032 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -662.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149786 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -155.862 Base-Backbone interact. energy: 1.819 local terms energy: -181.001677 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -30.001 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: 122 Temperature: 1.350000 Total energy: -585.296180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.296180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.296180 (E_RNA) where: Base-Base interactions energy: -328.027 where: short stacking energy: -147.500 Base-Backbone interact. energy: -1.459 local terms energy: -165.809651 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -28.272 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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1033.201338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.201338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.001338 (E_RNA) where: Base-Base interactions energy: -614.485 where: short stacking energy: -298.064 Base-Backbone interact. energy: -0.107 local terms energy: -312.409404 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -92.060 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -975.572657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.172657 (E_RNA) where: Base-Base interactions energy: -583.061 where: short stacking energy: -268.747 Base-Backbone interact. energy: -0.034 local terms energy: -288.077788 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -947.787274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.787274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.587274 (E_RNA) where: Base-Base interactions energy: -556.743 where: short stacking energy: -268.113 Base-Backbone interact. energy: -0.397 local terms energy: -284.447655 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -85.346 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -866.959187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.959187 (E_RNA) where: Base-Base interactions energy: -499.910 where: short stacking energy: -234.063 Base-Backbone interact. energy: -0.962 local terms energy: -258.087060 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -792.844038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.844038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.444038 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -220.935 Base-Backbone interact. energy: -1.635 local terms energy: -246.354546 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -57.157 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -721.285353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.285353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285353 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -183.899 Base-Backbone interact. energy: -1.506 local terms energy: -211.125241 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -40.444 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -707.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593717 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -185.535 Base-Backbone interact. energy: -3.494 local terms energy: -208.414372 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -37.616 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -696.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060886 (E_RNA) where: Base-Base interactions energy: -372.762 where: short stacking energy: -169.449 Base-Backbone interact. energy: 0.036 local terms energy: -217.334790 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -33.411 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -638.051645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.051645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451645 (E_RNA) where: Base-Base interactions energy: -337.630 where: short stacking energy: -148.397 Base-Backbone interact. energy: 0.294 local terms energy: -198.115629 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -592.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.225716 (E_RNA) where: Base-Base interactions energy: -323.941 where: short stacking energy: -138.286 Base-Backbone interact. energy: 1.890 local terms energy: -182.174571 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -20.032 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1027.080175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.080175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.080175 (E_RNA) where: Base-Base interactions energy: -600.624 where: short stacking energy: -289.784 Base-Backbone interact. energy: -0.538 local terms energy: -317.917654 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -94.797 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -972.467802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.467802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.467802 (E_RNA) where: Base-Base interactions energy: -570.343 where: short stacking energy: -269.080 Base-Backbone interact. energy: -1.084 local terms energy: -293.041361 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -904.923902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.923902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.923902 (E_RNA) where: Base-Base interactions energy: -512.370 where: short stacking energy: -234.689 Base-Backbone interact. energy: -1.089 local terms energy: -283.464336 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -891.514825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.514825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.314825 (E_RNA) where: Base-Base interactions energy: -531.899 where: short stacking energy: -231.399 Base-Backbone interact. energy: -1.121 local terms energy: -252.294914 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -818.303859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.303859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.703859 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -220.398 Base-Backbone interact. energy: 0.693 local terms energy: -276.434259 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -69.796 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -722.707160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.707160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.507160 (E_RNA) where: Base-Base interactions energy: -381.551 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.536 local terms energy: -234.420184 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -38.869 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -699.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996863 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -175.836 Base-Backbone interact. energy: -0.697 local terms energy: -215.955750 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -36.398 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -683.616444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016444 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -157.447 Base-Backbone interact. energy: -1.884 local terms energy: -197.766782 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -27.810 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -664.493153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.493153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493153 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -150.347 Base-Backbone interact. energy: -1.702 local terms energy: -196.549831 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -34.310 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: 124 Temperature: 1.350000 Total energy: -643.871654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.871654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671654 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -151.973 Base-Backbone interact. energy: 2.043 local terms energy: -189.627068 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -35.157 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1028.061528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.061528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.061528 (E_RNA) where: Base-Base interactions energy: -612.376 where: short stacking energy: -293.918 Base-Backbone interact. energy: -0.180 local terms energy: -307.504857 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -962.747766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.747766 (E_RNA) where: Base-Base interactions energy: -566.135 where: short stacking energy: -259.599 Base-Backbone interact. energy: 0.634 local terms energy: -289.247479 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -931.710315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.710315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.510315 (E_RNA) where: Base-Base interactions energy: -536.232 where: short stacking energy: -270.850 Base-Backbone interact. energy: -0.203 local terms energy: -289.075114 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -895.931088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.931088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.931088 (E_RNA) where: Base-Base interactions energy: -523.360 where: short stacking energy: -233.810 Base-Backbone interact. energy: -0.457 local terms energy: -264.114394 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -59.424 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: 125 Temperature: 1.100000 Total energy: -790.488280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.088280 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -215.497 Base-Backbone interact. energy: 0.347 local terms energy: -258.558056 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -57.269 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -735.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.375023 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -199.044 Base-Backbone interact. energy: -0.542 local terms energy: -205.828018 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -43.744 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -703.032849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.032849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632849 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -176.818 Base-Backbone interact. energy: -1.570 local terms energy: -215.141542 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -39.013 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -700.272544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.272544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272544 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -172.793 Base-Backbone interact. energy: -1.548 local terms energy: -213.128660 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -639.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185012 (E_RNA) where: Base-Base interactions energy: -341.529 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.603 local terms energy: -191.052803 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -591.813978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213978 (E_RNA) where: Base-Base interactions energy: -308.326 where: short stacking energy: -123.334 Base-Backbone interact. energy: 1.375 local terms energy: -182.263454 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1025.802581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.802581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.802581 (E_RNA) where: Base-Base interactions energy: -610.930 where: short stacking energy: -293.186 Base-Backbone interact. energy: -0.618 local terms energy: -306.255130 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -89.154 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -964.812446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.812446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.612446 (E_RNA) where: Base-Base interactions energy: -575.735 where: short stacking energy: -268.006 Base-Backbone interact. energy: 0.125 local terms energy: -283.002010 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -962.730312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.730312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.530312 (E_RNA) where: Base-Base interactions energy: -568.427 where: short stacking energy: -271.981 Base-Backbone interact. energy: -1.311 local terms energy: -286.792834 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -86.067 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -884.100251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.100251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.900251 (E_RNA) where: Base-Base interactions energy: -504.584 where: short stacking energy: -249.702 Base-Backbone interact. energy: -0.761 local terms energy: -272.554999 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -823.084264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.084264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.884264 (E_RNA) where: Base-Base interactions energy: -462.364 where: short stacking energy: -229.500 Base-Backbone interact. energy: 0.730 local terms energy: -255.251017 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -740.223503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.223503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.023503 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.515 local terms energy: -213.027421 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -46.043 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -685.200599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.200599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800599 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.342 local terms energy: -207.495566 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -38.080 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -685.816697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.816697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216697 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -160.158 Base-Backbone interact. energy: 0.312 local terms energy: -210.138505 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -36.484 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -685.186304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.186304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586304 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -141.547 Base-Backbone interact. energy: 0.919 local terms energy: -213.592326 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -590.038341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038341 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -128.789 Base-Backbone interact. energy: 6.303 local terms energy: -169.659401 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1028.622411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.622411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.622411 (E_RNA) where: Base-Base interactions energy: -616.955 where: short stacking energy: -302.279 Base-Backbone interact. energy: -0.332 local terms energy: -303.335933 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -88.462 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -988.401883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.401883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.201883 (E_RNA) where: Base-Base interactions energy: -584.284 where: short stacking energy: -295.806 Base-Backbone interact. energy: -1.188 local terms energy: -296.730676 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -933.399740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.399740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.399740 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -244.443 Base-Backbone interact. energy: -0.253 local terms energy: -280.556047 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -914.165822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.165822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.965822 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -262.676 Base-Backbone interact. energy: -1.714 local terms energy: -291.381595 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -829.031645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.031645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.831645 (E_RNA) where: Base-Base interactions energy: -472.729 where: short stacking energy: -233.748 Base-Backbone interact. energy: 0.781 local terms energy: -250.883512 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -748.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.025394 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -205.764 Base-Backbone interact. energy: 0.142 local terms energy: -227.416300 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -699.474521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.474521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474521 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.092 local terms energy: -225.349388 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -46.946 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: 127 Temperature: 1.250000 Total energy: -677.247566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847566 (E_RNA) where: Base-Base interactions energy: -368.188 where: short stacking energy: -169.271 Base-Backbone interact. energy: 3.642 local terms energy: -208.301629 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -43.718 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -674.514500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.514500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314500 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -144.918 Base-Backbone interact. energy: 0.684 local terms energy: -202.017792 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -29.750 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -603.479535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479535 (E_RNA) where: Base-Base interactions energy: -325.319 where: short stacking energy: -115.368 Base-Backbone interact. energy: 0.267 local terms energy: -170.427983 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1019.482875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.482875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.482875 (E_RNA) where: Base-Base interactions energy: -610.457 where: short stacking energy: -293.984 Base-Backbone interact. energy: -0.131 local terms energy: -300.895267 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1008.757674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.757674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.757674 (E_RNA) where: Base-Base interactions energy: -602.295 where: short stacking energy: -290.719 Base-Backbone interact. energy: -0.937 local terms energy: -297.525174 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -84.286 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -915.706026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.706026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.506026 (E_RNA) where: Base-Base interactions energy: -544.193 where: short stacking energy: -250.899 Base-Backbone interact. energy: -0.824 local terms energy: -264.489816 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -904.486592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.486592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.486592 (E_RNA) where: Base-Base interactions energy: -529.018 where: short stacking energy: -251.492 Base-Backbone interact. energy: -1.149 local terms energy: -266.319958 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -80.093 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: 128 Temperature: 1.100000 Total energy: -787.184856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.184856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.184856 (E_RNA) where: Base-Base interactions energy: -449.975 where: short stacking energy: -218.668 Base-Backbone interact. energy: -0.226 local terms energy: -228.983581 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -59.951 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -781.824822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.824822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.424822 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -208.439 Base-Backbone interact. energy: 1.142 local terms energy: -229.731444 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -51.183 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -711.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170961 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -182.265 Base-Backbone interact. energy: -0.775 local terms energy: -221.355865 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -39.368 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: 128 Temperature: 1.250000 Total energy: -714.973398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.973398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373398 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -184.545 Base-Backbone interact. energy: 0.714 local terms energy: -221.709015 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -49.322 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -659.967353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767353 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -161.944 Base-Backbone interact. energy: -1.034 local terms energy: -197.383739 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.380 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -586.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.731927 (E_RNA) where: Base-Base interactions energy: -312.863 where: short stacking energy: -118.101 Base-Backbone interact. energy: 1.118 local terms energy: -168.987041 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -5.964 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1039.159481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.159481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.159481 (E_RNA) where: Base-Base interactions energy: -615.855 where: short stacking energy: -293.022 Base-Backbone interact. energy: -0.946 local terms energy: -314.358411 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -90.215 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1009.637616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.637616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.637616 (E_RNA) where: Base-Base interactions energy: -594.046 where: short stacking energy: -284.911 Base-Backbone interact. energy: -1.816 local terms energy: -305.775448 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -962.430164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.430164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.430164 (E_RNA) where: Base-Base interactions energy: -561.395 where: short stacking energy: -262.951 Base-Backbone interact. energy: -1.269 local terms energy: -291.766294 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -912.107743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.107743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.907743 (E_RNA) where: Base-Base interactions energy: -516.553 where: short stacking energy: -246.664 Base-Backbone interact. energy: -0.813 local terms energy: -288.541518 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -790.858013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.858013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.858013 (E_RNA) where: Base-Base interactions energy: -446.807 where: short stacking energy: -211.292 Base-Backbone interact. energy: 2.800 local terms energy: -238.851597 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -53.870 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -777.680782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.680782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.480782 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -223.281 Base-Backbone interact. energy: 3.550 local terms energy: -235.239959 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -59.169 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -695.765332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.765332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365332 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -187.407 Base-Backbone interact. energy: -0.088 local terms energy: -207.134352 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -44.607 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -720.831379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.831379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.831379 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -188.079 Base-Backbone interact. energy: -0.636 local terms energy: -209.747969 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -659.211249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.211249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.011249 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.497 local terms energy: -195.399480 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -611.201061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801061 (E_RNA) where: Base-Base interactions energy: -334.116 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.222 local terms energy: -172.462967 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1025.577570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.577570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.577570 (E_RNA) where: Base-Base interactions energy: -599.817 where: short stacking energy: -286.444 Base-Backbone interact. energy: 0.337 local terms energy: -318.096877 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -70.527 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -82.332 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1009.099736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.899736 (E_RNA) where: Base-Base interactions energy: -590.302 where: short stacking energy: -288.581 Base-Backbone interact. energy: -0.020 local terms energy: -312.577351 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -933.429124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.429124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.229124 (E_RNA) where: Base-Base interactions energy: -535.896 where: short stacking energy: -248.092 Base-Backbone interact. energy: -0.572 local terms energy: -290.761312 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -75.848 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -930.806764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.806764 (E_RNA) where: Base-Base interactions energy: -551.372 where: short stacking energy: -254.787 Base-Backbone interact. energy: -1.740 local terms energy: -269.694892 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -67.625 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: 130 Temperature: 1.100000 Total energy: -816.095824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.095824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.095824 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.196 local terms energy: -257.179555 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -59.490 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -749.225664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.225664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.225664 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -192.726 Base-Backbone interact. energy: 0.922 local terms energy: -226.957129 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -54.677 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -730.270797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.270797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.270797 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -181.193 Base-Backbone interact. energy: -0.088 local terms energy: -222.508480 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -47.961 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -699.436544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.436544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036544 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.285 local terms energy: -213.274551 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -650.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207258 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -150.374 Base-Backbone interact. energy: 1.640 local terms energy: -165.624418 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -657.735325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.735325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135325 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -171.838 Base-Backbone interact. energy: 6.488 local terms energy: -193.566276 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1030.050482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.050482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.050482 (E_RNA) where: Base-Base interactions energy: -595.182 where: short stacking energy: -288.067 Base-Backbone interact. energy: -0.875 local terms energy: -325.993564 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -94.687 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -996.301238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.301238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.901238 (E_RNA) where: Base-Base interactions energy: -597.245 where: short stacking energy: -285.084 Base-Backbone interact. energy: -0.682 local terms energy: -293.974302 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -918.868078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.868078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.868078 (E_RNA) where: Base-Base interactions energy: -526.774 where: short stacking energy: -250.086 Base-Backbone interact. energy: 0.018 local terms energy: -284.111850 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -897.201440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.201440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.001440 (E_RNA) where: Base-Base interactions energy: -534.207 where: short stacking energy: -243.271 Base-Backbone interact. energy: 1.321 local terms energy: -258.116058 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -827.098214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.098214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.098214 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -209.075 Base-Backbone interact. energy: -1.120 local terms energy: -246.262081 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -57.750 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -772.365148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.365148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.365148 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -213.283 Base-Backbone interact. energy: 3.098 local terms energy: -230.177528 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -50.541 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -750.934005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.934005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.534005 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -201.057 Base-Backbone interact. energy: -1.223 local terms energy: -219.484059 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -711.876642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.876642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676642 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -195.312 Base-Backbone interact. energy: -0.645 local terms energy: -207.362772 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -626.804843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.804843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804843 (E_RNA) where: Base-Base interactions energy: -337.177 where: short stacking energy: -147.938 Base-Backbone interact. energy: -3.381 local terms energy: -178.247372 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -29.297 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: 131 Temperature: 1.350000 Total energy: -635.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.582700 (E_RNA) where: Base-Base interactions energy: -336.898 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.723 local terms energy: -194.960746 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1017.975338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.975338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.775338 (E_RNA) where: Base-Base interactions energy: -606.011 where: short stacking energy: -289.466 Base-Backbone interact. energy: -0.541 local terms energy: -305.223851 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -88.370 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1004.379209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.379209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.379209 (E_RNA) where: Base-Base interactions energy: -592.086 where: short stacking energy: -288.374 Base-Backbone interact. energy: 0.393 local terms energy: -304.686224 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -89.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -887.093944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.893944 (E_RNA) where: Base-Base interactions energy: -508.720 where: short stacking energy: -247.873 Base-Backbone interact. energy: -1.614 local terms energy: -270.559845 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -79.055 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -927.030538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.030538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.830538 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -242.303 Base-Backbone interact. energy: 0.091 local terms energy: -271.078378 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -797.454631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.454631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.054631 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -207.553 Base-Backbone interact. energy: -0.537 local terms energy: -246.133859 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -53.971 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -762.296874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.296874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.896874 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -195.297 Base-Backbone interact. energy: -1.285 local terms energy: -237.139402 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -54.205 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: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -716.036529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.036529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636529 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -189.744 Base-Backbone interact. energy: -1.324 local terms energy: -197.338839 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -45.931 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -713.412249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.412249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412249 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -186.697 Base-Backbone interact. energy: 0.370 local terms energy: -224.939447 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -671.732496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.732496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332496 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -157.895 Base-Backbone interact. energy: -1.092 local terms energy: -191.359879 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -35.793 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: 132 Temperature: 1.350000 Total energy: -620.764479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.764479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.564479 (E_RNA) where: Base-Base interactions energy: -335.279 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.303 local terms energy: -178.982188 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -25.291 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1030.098996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.098996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.098996 (E_RNA) where: Base-Base interactions energy: -613.518 where: short stacking energy: -307.149 Base-Backbone interact. energy: -0.161 local terms energy: -308.420360 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -89.380 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1012.259150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.259150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.259150 (E_RNA) where: Base-Base interactions energy: -600.736 where: short stacking energy: -286.376 Base-Backbone interact. energy: -1.379 local terms energy: -302.144512 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -86.378 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -886.350316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.350316 (E_RNA) where: Base-Base interactions energy: -518.313 where: short stacking energy: -254.633 Base-Backbone interact. energy: -0.264 local terms energy: -259.772796 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -928.419799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.419799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.219799 (E_RNA) where: Base-Base interactions energy: -551.775 where: short stacking energy: -254.944 Base-Backbone interact. energy: 1.208 local terms energy: -271.651984 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -789.749411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.749411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.749411 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -211.406 Base-Backbone interact. energy: -0.587 local terms energy: -237.322646 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -57.086 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -768.601210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.601210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.601210 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -208.793 Base-Backbone interact. energy: -0.155 local terms energy: -216.744842 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -51.889 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -706.291953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.291953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091953 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -172.189 Base-Backbone interact. energy: 4.478 local terms energy: -218.815834 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -42.102 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -757.350824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.350824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.150824 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -211.167 Base-Backbone interact. energy: 0.493 local terms energy: -226.593018 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -50.098 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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -667.201031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.201031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001031 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.779 local terms energy: -190.755992 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -37.184 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -628.116056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.116056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116056 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -148.795 Base-Backbone interact. energy: 1.267 local terms energy: -184.165265 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1030.363556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.363556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.163556 (E_RNA) where: Base-Base interactions energy: -608.586 where: short stacking energy: -292.472 Base-Backbone interact. energy: -0.691 local terms energy: -314.886425 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -996.112061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.112061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.112061 (E_RNA) where: Base-Base interactions energy: -605.486 where: short stacking energy: -288.732 Base-Backbone interact. energy: -0.748 local terms energy: -281.878331 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -948.169643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.169643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.169643 (E_RNA) where: Base-Base interactions energy: -556.373 where: short stacking energy: -256.950 Base-Backbone interact. energy: -1.195 local terms energy: -282.600819 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -890.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.161438 (E_RNA) where: Base-Base interactions energy: -521.042 where: short stacking energy: -224.285 Base-Backbone interact. energy: 0.256 local terms energy: -265.375724 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -64.778 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -807.991939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.991939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.991939 (E_RNA) where: Base-Base interactions energy: -448.381 where: short stacking energy: -233.216 Base-Backbone interact. energy: -0.377 local terms energy: -251.234389 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -65.718 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -806.568380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.568380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.368380 (E_RNA) where: Base-Base interactions energy: -459.916 where: short stacking energy: -210.744 Base-Backbone interact. energy: 0.888 local terms energy: -241.340691 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -62.198 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -679.105156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.105156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105156 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.941 local terms energy: -207.371002 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -31.108 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -699.366848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.366848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366848 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.753 local terms energy: -207.230619 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -687.661307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.661307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461307 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -163.925 Base-Backbone interact. energy: -2.745 local terms energy: -213.495004 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -634.471812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.471812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471812 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -147.451 Base-Backbone interact. energy: 1.624 local terms energy: -192.989122 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1030.683011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.683011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.483011 (E_RNA) where: Base-Base interactions energy: -624.791 where: short stacking energy: -308.849 Base-Backbone interact. energy: -0.786 local terms energy: -298.905931 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -93.491 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -975.663922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.663922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.663922 (E_RNA) where: Base-Base interactions energy: -582.921 where: short stacking energy: -270.061 Base-Backbone interact. energy: -0.205 local terms energy: -284.538001 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -978.429160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.429160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.429160 (E_RNA) where: Base-Base interactions energy: -570.488 where: short stacking energy: -259.048 Base-Backbone interact. energy: -1.238 local terms energy: -298.702844 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -869.572340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.572340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.372340 (E_RNA) where: Base-Base interactions energy: -505.493 where: short stacking energy: -230.383 Base-Backbone interact. energy: -0.216 local terms energy: -257.662817 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -775.101775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.101775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.101775 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -194.621 Base-Backbone interact. energy: -0.824 local terms energy: -236.654570 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -53.455 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -746.655531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.655531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.255531 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -197.571 Base-Backbone interact. energy: -1.348 local terms energy: -239.873289 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -48.514 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -729.366656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.366656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.566656 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -180.477 Base-Backbone interact. energy: -1.229 local terms energy: -219.831415 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -47.112 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -689.445576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.445576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045576 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -168.019 Base-Backbone interact. energy: 4.193 local terms energy: -208.890355 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -33.708 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -674.733618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.733618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333618 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.232 local terms energy: -197.750502 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -40.202 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: 135 Temperature: 1.350000 Total energy: -610.735245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.735245 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.991 local terms energy: -167.917103 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1031.541935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.541935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.541935 (E_RNA) where: Base-Base interactions energy: -621.517 where: short stacking energy: -298.821 Base-Backbone interact. energy: -0.711 local terms energy: -301.314568 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -90.902 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -975.514270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.514270 (E_RNA) where: Base-Base interactions energy: -588.858 where: short stacking energy: -277.516 Base-Backbone interact. energy: 0.401 local terms energy: -279.057059 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -975.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.393276 (E_RNA) where: Base-Base interactions energy: -569.399 where: short stacking energy: -266.502 Base-Backbone interact. energy: -1.465 local terms energy: -298.528785 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -877.248195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.248195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.848195 (E_RNA) where: Base-Base interactions energy: -506.365 where: short stacking energy: -239.371 Base-Backbone interact. energy: 1.187 local terms energy: -267.670300 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -69.474 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -797.377308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.377308 (E_RNA) where: Base-Base interactions energy: -450.972 where: short stacking energy: -219.805 Base-Backbone interact. energy: 1.059 local terms energy: -239.464889 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -58.559 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: 136 Temperature: 1.150000 Total energy: -782.888453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.888453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.688453 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -189.590 Base-Backbone interact. energy: -0.970 local terms energy: -226.213354 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -42.208 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -784.976838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.976838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.776838 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -212.226 Base-Backbone interact. energy: -1.650 local terms energy: -238.521394 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -54.246 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -711.128536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.128536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728536 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.794 local terms energy: -208.390613 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -644.698381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098381 (E_RNA) where: Base-Base interactions energy: -346.536 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.955 local terms energy: -194.606883 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -645.628936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.628936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228936 (E_RNA) where: Base-Base interactions energy: -332.016 where: short stacking energy: -128.553 Base-Backbone interact. energy: 0.942 local terms energy: -210.155488 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -24.611 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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1029.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.281851 (E_RNA) where: Base-Base interactions energy: -617.511 where: short stacking energy: -297.215 Base-Backbone interact. energy: -1.360 local terms energy: -302.410709 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -93.742 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -992.822665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.822665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.822665 (E_RNA) where: Base-Base interactions energy: -592.920 where: short stacking energy: -276.659 Base-Backbone interact. energy: 1.551 local terms energy: -293.453465 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -83.184 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -983.305099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.305099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.305099 (E_RNA) where: Base-Base interactions energy: -587.882 where: short stacking energy: -276.332 Base-Backbone interact. energy: 4.511 local terms energy: -291.934347 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -82.204 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -875.747114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.747114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.347114 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -232.356 Base-Backbone interact. energy: -1.316 local terms energy: -277.050986 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -67.236 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -766.296559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.296559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.096559 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -193.124 Base-Backbone interact. energy: -0.451 local terms energy: -254.972796 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -811.512459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.512459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.512459 (E_RNA) where: Base-Base interactions energy: -464.776 where: short stacking energy: -207.136 Base-Backbone interact. energy: 0.746 local terms energy: -239.483091 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -47.828 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -717.086892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.086892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886892 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -185.501 Base-Backbone interact. energy: -1.551 local terms energy: -209.708415 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -37.694 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -701.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126506 (E_RNA) where: Base-Base interactions energy: -373.764 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.629 local terms energy: -218.733649 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -655.904071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.904071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304071 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.871 local terms energy: -187.497474 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -646.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096370 (E_RNA) where: Base-Base interactions energy: -347.740 where: short stacking energy: -136.587 Base-Backbone interact. energy: 0.471 local terms energy: -194.827906 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -35.378 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1024.197214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.197214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.197214 (E_RNA) where: Base-Base interactions energy: -610.971 where: short stacking energy: -309.606 Base-Backbone interact. energy: -0.082 local terms energy: -305.143834 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -94.078 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -987.097546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.097546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.097546 (E_RNA) where: Base-Base interactions energy: -573.125 where: short stacking energy: -272.920 Base-Backbone interact. energy: -0.192 local terms energy: -305.781134 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -950.473369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.473369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.273369 (E_RNA) where: Base-Base interactions energy: -573.673 where: short stacking energy: -255.475 Base-Backbone interact. energy: 0.245 local terms energy: -270.845863 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -882.482107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.482107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.482107 (E_RNA) where: Base-Base interactions energy: -510.136 where: short stacking energy: -242.389 Base-Backbone interact. energy: -0.760 local terms energy: -263.585757 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -68.777 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: 138 Temperature: 1.100000 Total energy: -849.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.175668 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -232.772 Base-Backbone interact. energy: -0.400 local terms energy: -267.010358 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -65.432 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -731.259457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.259457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.259457 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -191.096 Base-Backbone interact. energy: 0.709 local terms energy: -234.943532 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -41.883 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -732.445617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.445617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.245617 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -200.572 Base-Backbone interact. energy: -0.790 local terms energy: -217.896832 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -45.929 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -696.273860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.273860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873860 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -185.888 Base-Backbone interact. energy: -1.218 local terms energy: -191.899409 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -654.407328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.407328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007328 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -156.538 Base-Backbone interact. energy: -1.976 local terms energy: -195.960106 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -632.455511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.455511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455511 (E_RNA) where: Base-Base interactions energy: -332.924 where: short stacking energy: -144.577 Base-Backbone interact. energy: -1.436 local terms energy: -190.094851 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1020.544745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.544745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.144745 (E_RNA) where: Base-Base interactions energy: -598.514 where: short stacking energy: -293.503 Base-Backbone interact. energy: -0.022 local terms energy: -317.607939 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -987.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.575077 (E_RNA) where: Base-Base interactions energy: -578.177 where: short stacking energy: -272.974 Base-Backbone interact. energy: -0.085 local terms energy: -303.313363 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -83.217 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -957.090993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.090993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.690993 (E_RNA) where: Base-Base interactions energy: -561.482 where: short stacking energy: -264.485 Base-Backbone interact. energy: -0.745 local terms energy: -290.463505 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -84.659 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -883.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.878438 (E_RNA) where: Base-Base interactions energy: -505.171 where: short stacking energy: -233.314 Base-Backbone interact. energy: 3.085 local terms energy: -274.792486 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -834.867836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.867836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.667836 (E_RNA) where: Base-Base interactions energy: -471.198 where: short stacking energy: -232.628 Base-Backbone interact. energy: -2.282 local terms energy: -255.187608 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -714.870334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.870334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670334 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.918 local terms energy: -218.850395 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -36.092 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -711.672654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.672654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272654 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -183.627 Base-Backbone interact. energy: -1.647 local terms energy: -221.340150 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -45.008 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -674.434718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.434718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434718 (E_RNA) where: Base-Base interactions energy: -363.827 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.365 local terms energy: -202.242966 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -677.200083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.200083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000083 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -173.668 Base-Backbone interact. energy: 0.392 local terms energy: -203.234775 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -42.840 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: 139 Temperature: 1.350000 Total energy: -640.138036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.138036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.938036 (E_RNA) where: Base-Base interactions energy: -343.311 where: short stacking energy: -143.203 Base-Backbone interact. energy: 0.859 local terms energy: -191.486210 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -37.402 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1037.096899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.896899 (E_RNA) where: Base-Base interactions energy: -609.505 where: short stacking energy: -299.766 Base-Backbone interact. energy: -0.115 local terms energy: -321.276388 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -987.068808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.068808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.068808 (E_RNA) where: Base-Base interactions energy: -585.769 where: short stacking energy: -272.690 Base-Backbone interact. energy: 0.522 local terms energy: -293.821016 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -975.043753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.043753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.043753 (E_RNA) where: Base-Base interactions energy: -578.648 where: short stacking energy: -270.178 Base-Backbone interact. energy: -0.509 local terms energy: -287.886704 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -890.523239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.523239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.323239 (E_RNA) where: Base-Base interactions energy: -510.949 where: short stacking energy: -251.152 Base-Backbone interact. energy: 1.570 local terms energy: -274.945102 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -844.749026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.749026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.749026 (E_RNA) where: Base-Base interactions energy: -473.668 where: short stacking energy: -223.869 Base-Backbone interact. energy: -1.299 local terms energy: -261.782188 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -66.384 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -751.744788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.744788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.344788 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -204.278 Base-Backbone interact. energy: -1.891 local terms energy: -238.303174 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -50.057 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -694.669978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.669978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469978 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -161.277 Base-Backbone interact. energy: 0.428 local terms energy: -198.100457 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -28.880 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -720.454375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.454375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.054375 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -194.907 Base-Backbone interact. energy: -0.102 local terms energy: -222.868173 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -49.600 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -648.601637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.601637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601637 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -150.527 Base-Backbone interact. energy: 0.870 local terms energy: -189.891536 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -28.243 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -643.407031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.407031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807031 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.366 local terms energy: -200.565269 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1026.558872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.558872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.158872 (E_RNA) where: Base-Base interactions energy: -604.480 where: short stacking energy: -289.672 Base-Backbone interact. energy: -1.029 local terms energy: -316.649556 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1003.139304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.139304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.939304 (E_RNA) where: Base-Base interactions energy: -603.052 where: short stacking energy: -287.598 Base-Backbone interact. energy: -0.013 local terms energy: -293.874274 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -972.770212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.770212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.770212 (E_RNA) where: Base-Base interactions energy: -579.193 where: short stacking energy: -272.721 Base-Backbone interact. energy: -0.208 local terms energy: -285.369226 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -866.553677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.553677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.353677 (E_RNA) where: Base-Base interactions energy: -504.238 where: short stacking energy: -239.431 Base-Backbone interact. energy: 1.398 local terms energy: -257.513539 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -836.553180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.553180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.553180 (E_RNA) where: Base-Base interactions energy: -499.486 where: short stacking energy: -222.544 Base-Backbone interact. energy: 0.393 local terms energy: -229.460211 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -55.312 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -737.379664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.379664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.779664 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.730 local terms energy: -229.247176 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -727.505634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.505634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.305634 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -192.553 Base-Backbone interact. energy: -1.510 local terms energy: -212.671009 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -48.523 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -739.887278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.887278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.687278 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -185.502 Base-Backbone interact. energy: -1.514 local terms energy: -205.923146 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -47.084 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -652.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102168 (E_RNA) where: Base-Base interactions energy: -342.490 where: short stacking energy: -146.311 Base-Backbone interact. energy: 3.813 local terms energy: -216.425487 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -639.221611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221611 (E_RNA) where: Base-Base interactions energy: -334.837 where: short stacking energy: -139.400 Base-Backbone interact. energy: 0.512 local terms energy: -196.896850 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1024.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.233439 (E_RNA) where: Base-Base interactions energy: -611.431 where: short stacking energy: -296.749 Base-Backbone interact. energy: -0.851 local terms energy: -305.950711 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -94.129 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -992.399631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.399631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.399631 (E_RNA) where: Base-Base interactions energy: -592.261 where: short stacking energy: -279.447 Base-Backbone interact. energy: -1.477 local terms energy: -290.661328 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -87.406 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -977.725394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.725394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.725394 (E_RNA) where: Base-Base interactions energy: -577.684 where: short stacking energy: -265.260 Base-Backbone interact. energy: 1.289 local terms energy: -293.330184 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -79.073 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -887.257660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.257660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.057660 (E_RNA) where: Base-Base interactions energy: -533.657 where: short stacking energy: -245.076 Base-Backbone interact. energy: 2.721 local terms energy: -250.121894 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -845.083611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.083611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.683611 (E_RNA) where: Base-Base interactions energy: -511.384 where: short stacking energy: -225.513 Base-Backbone interact. energy: 3.477 local terms energy: -232.775995 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -55.064 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -735.019178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.019178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.819178 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -170.961 Base-Backbone interact. energy: -1.025 local terms energy: -219.358535 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -40.897 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -701.906617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.906617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906617 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.463 local terms energy: -218.540752 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -34.681 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -707.881057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.881057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881057 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.736 local terms energy: -226.920235 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -643.774338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.774338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174338 (E_RNA) where: Base-Base interactions energy: -363.715 where: short stacking energy: -158.098 Base-Backbone interact. energy: 1.173 local terms energy: -178.631700 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -622.192117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.192117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992117 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -137.392 Base-Backbone interact. energy: 3.238 local terms energy: -188.635674 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -22.004 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1029.588768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.588768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.388768 (E_RNA) where: Base-Base interactions energy: -611.256 where: short stacking energy: -297.130 Base-Backbone interact. energy: -0.016 local terms energy: -312.116486 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -89.720 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -971.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.787388 (E_RNA) where: Base-Base interactions energy: -574.891 where: short stacking energy: -266.709 Base-Backbone interact. energy: -0.866 local terms energy: -290.030795 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -80.600 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -978.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.619380 (E_RNA) where: Base-Base interactions energy: -592.738 where: short stacking energy: -288.103 Base-Backbone interact. energy: -0.758 local terms energy: -277.122824 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -80.453 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -879.708525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.708525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.708525 (E_RNA) where: Base-Base interactions energy: -509.161 where: short stacking energy: -226.527 Base-Backbone interact. energy: -1.266 local terms energy: -261.281826 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -69.385 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: 143 Temperature: 1.100000 Total energy: -828.326931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.326931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.126931 (E_RNA) where: Base-Base interactions energy: -463.626 where: short stacking energy: -228.654 Base-Backbone interact. energy: 2.696 local terms energy: -261.197079 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -723.394083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.394083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.194083 (E_RNA) where: Base-Base interactions energy: -387.652 where: short stacking energy: -169.355 Base-Backbone interact. energy: -1.926 local terms energy: -227.616188 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -29.298 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: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -709.626405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.626405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226405 (E_RNA) where: Base-Base interactions energy: -391.045 where: short stacking energy: -188.688 Base-Backbone interact. energy: -0.150 local terms energy: -214.031896 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.370 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -692.113427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.113427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113427 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -165.863 Base-Backbone interact. energy: -1.845 local terms energy: -205.734269 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -648.318061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.318061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918061 (E_RNA) where: Base-Base interactions energy: -354.867 where: short stacking energy: -151.787 Base-Backbone interact. energy: 1.122 local terms energy: -190.173254 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -613.400547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400547 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.706 local terms energy: -182.363084 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1028.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.371867 (E_RNA) where: Base-Base interactions energy: -609.446 where: short stacking energy: -294.759 Base-Backbone interact. energy: -1.327 local terms energy: -313.598861 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -89.195 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -987.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.450781 (E_RNA) where: Base-Base interactions energy: -577.946 where: short stacking energy: -287.236 Base-Backbone interact. energy: -0.682 local terms energy: -302.822378 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -81.109 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -972.721971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.721971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.721971 (E_RNA) where: Base-Base interactions energy: -581.871 where: short stacking energy: -281.107 Base-Backbone interact. energy: -1.763 local terms energy: -281.087403 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -84.843 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -891.964264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.964264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.564264 (E_RNA) where: Base-Base interactions energy: -523.365 where: short stacking energy: -234.525 Base-Backbone interact. energy: 4.160 local terms energy: -268.358827 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -72.738 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -854.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.094666 (E_RNA) where: Base-Base interactions energy: -489.913 where: short stacking energy: -242.140 Base-Backbone interact. energy: -1.193 local terms energy: -254.988865 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -65.817 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -717.577694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.577694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.577694 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.694 local terms energy: -211.993676 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -39.601 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -715.989696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.989696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789696 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -185.306 Base-Backbone interact. energy: -0.946 local terms energy: -211.888786 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -43.052 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -733.813326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.813326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.413326 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -180.619 Base-Backbone interact. energy: 0.095 local terms energy: -234.339773 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -49.154 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -640.789491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.789491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589491 (E_RNA) where: Base-Base interactions energy: -345.865 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.178 local terms energy: -188.547194 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -26.635 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -611.676240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.676240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.476240 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -133.000 Base-Backbone interact. energy: 0.424 local terms energy: -181.580069 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -20.920 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1030.825664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.825664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.825664 (E_RNA) where: Base-Base interactions energy: -608.946 where: short stacking energy: -284.168 Base-Backbone interact. energy: -0.414 local terms energy: -313.466168 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -998.498771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.498771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.498771 (E_RNA) where: Base-Base interactions energy: -593.983 where: short stacking energy: -281.312 Base-Backbone interact. energy: -1.369 local terms energy: -295.147202 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -89.517 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -956.029723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.029723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.029723 (E_RNA) where: Base-Base interactions energy: -563.308 where: short stacking energy: -266.754 Base-Backbone interact. energy: -0.171 local terms energy: -284.550552 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -80.611 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -870.896937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.896937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.896937 (E_RNA) where: Base-Base interactions energy: -506.449 where: short stacking energy: -228.821 Base-Backbone interact. energy: -1.000 local terms energy: -255.448239 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -66.797 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: 145 Temperature: 1.100000 Total energy: -871.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.560129 (E_RNA) where: Base-Base interactions energy: -504.866 where: short stacking energy: -244.609 Base-Backbone interact. energy: -0.076 local terms energy: -258.617947 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -71.605 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -754.631508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.631508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.031508 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -193.824 Base-Backbone interact. energy: -1.463 local terms energy: -235.402111 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -693.466174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.466174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866174 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -156.446 Base-Backbone interact. energy: -1.616 local terms energy: -210.608447 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -720.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.048209 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.972 local terms energy: -216.141010 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -47.300 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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -627.384106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.384106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384106 (E_RNA) where: Base-Base interactions energy: -328.662 where: short stacking energy: -138.408 Base-Backbone interact. energy: 0.514 local terms energy: -191.236101 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -23.156 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -652.545378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.545378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745378 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -173.918 Base-Backbone interact. energy: 0.711 local terms energy: -188.106876 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -33.186 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1031.999662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.999662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.999662 (E_RNA) where: Base-Base interactions energy: -618.853 where: short stacking energy: -304.363 Base-Backbone interact. energy: 0.464 local terms energy: -305.609990 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -91.729 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -997.115925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.115925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.915925 (E_RNA) where: Base-Base interactions energy: -593.124 where: short stacking energy: -284.065 Base-Backbone interact. energy: -2.156 local terms energy: -295.636041 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -91.738 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -942.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.452446 (E_RNA) where: Base-Base interactions energy: -560.752 where: short stacking energy: -267.146 Base-Backbone interact. energy: 4.747 local terms energy: -278.447586 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -72.816 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -889.357412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.357412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.357412 (E_RNA) where: Base-Base interactions energy: -507.433 where: short stacking energy: -226.546 Base-Backbone interact. energy: -1.992 local terms energy: -271.932172 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -68.064 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: 146 Temperature: 1.100000 Total energy: -899.204404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.204404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.204404 (E_RNA) where: Base-Base interactions energy: -521.970 where: short stacking energy: -247.748 Base-Backbone interact. energy: -1.461 local terms energy: -267.773286 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -67.225 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -779.456892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.456892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.456892 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -216.832 Base-Backbone interact. energy: -0.968 local terms energy: -239.382642 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -60.013 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -729.250401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.850401 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -173.448 Base-Backbone interact. energy: -1.309 local terms energy: -221.431283 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -32.561 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -673.673949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.673949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673949 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.794 local terms energy: -185.629216 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -663.661818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.661818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461818 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -166.609 Base-Backbone interact. energy: -1.325 local terms energy: -196.511335 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -28.425 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: 146 Temperature: 1.350000 Total energy: -607.076828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476828 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -135.245 Base-Backbone interact. energy: 4.087 local terms energy: -170.877189 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1016.335127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.335127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.335127 (E_RNA) where: Base-Base interactions energy: -607.798 where: short stacking energy: -289.583 Base-Backbone interact. energy: -0.327 local terms energy: -300.210005 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1010.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.839925 (E_RNA) where: Base-Base interactions energy: -596.037 where: short stacking energy: -281.969 Base-Backbone interact. energy: 0.457 local terms energy: -307.260290 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -90.571 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -942.619420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.619420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.619420 (E_RNA) where: Base-Base interactions energy: -557.777 where: short stacking energy: -259.722 Base-Backbone interact. energy: -1.978 local terms energy: -274.864716 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -82.743 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -879.338149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.338149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.338149 (E_RNA) where: Base-Base interactions energy: -500.352 where: short stacking energy: -233.979 Base-Backbone interact. energy: 2.044 local terms energy: -273.029426 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -67.597 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: 147 Temperature: 1.100000 Total energy: -872.431843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.431843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.431843 (E_RNA) where: Base-Base interactions energy: -507.843 where: short stacking energy: -254.114 Base-Backbone interact. energy: -0.061 local terms energy: -256.527844 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -76.963 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -759.381364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.381364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.381364 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -192.659 Base-Backbone interact. energy: -0.383 local terms energy: -227.999318 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -49.798 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -729.299319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.299319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.299319 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -177.305 Base-Backbone interact. energy: -1.294 local terms energy: -217.210522 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -32.535 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -671.385279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.385279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185279 (E_RNA) where: Base-Base interactions energy: -355.322 where: short stacking energy: -150.280 Base-Backbone interact. energy: -1.050 local terms energy: -208.812908 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -29.140 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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -661.267057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.267057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067057 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.777 local terms energy: -177.565480 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -33.016 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: 147 Temperature: 1.350000 Total energy: -575.247265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447265 (E_RNA) where: Base-Base interactions energy: -309.234 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.430 local terms energy: -165.643459 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -6.386 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1036.437570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.437570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.037570 (E_RNA) where: Base-Base interactions energy: -611.026 where: short stacking energy: -297.905 Base-Backbone interact. energy: -0.334 local terms energy: -320.677160 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -999.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.364697 (E_RNA) where: Base-Base interactions energy: -591.988 where: short stacking energy: -284.776 Base-Backbone interact. energy: 1.537 local terms energy: -302.913657 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -82.673 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -936.984542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.984542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.984542 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -263.951 Base-Backbone interact. energy: -1.930 local terms energy: -283.496300 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -851.729374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.729374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.129374 (E_RNA) where: Base-Base interactions energy: -503.099 where: short stacking energy: -245.935 Base-Backbone interact. energy: 3.487 local terms energy: -249.517836 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -62.782 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -893.574028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.574028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.174028 (E_RNA) where: Base-Base interactions energy: -523.742 where: short stacking energy: -249.089 Base-Backbone interact. energy: 1.898 local terms energy: -267.330465 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -73.923 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -778.789734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.789734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.589734 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -199.160 Base-Backbone interact. energy: 0.684 local terms energy: -222.310980 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -45.219 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -715.985062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.985062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.985062 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.191 local terms energy: -225.594621 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -39.226 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -657.473071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.473071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473071 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -142.635 Base-Backbone interact. energy: -1.429 local terms energy: -204.711170 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -665.054959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.054959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054959 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -155.137 Base-Backbone interact. energy: -1.162 local terms energy: -193.422493 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -26.264 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: 148 Temperature: 1.350000 Total energy: -573.894954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.094954 (E_RNA) where: Base-Base interactions energy: -305.928 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.919 local terms energy: -166.248000 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -10.765 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1022.939317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.939317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.739317 (E_RNA) where: Base-Base interactions energy: -607.702 where: short stacking energy: -294.699 Base-Backbone interact. energy: -0.623 local terms energy: -308.414992 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -973.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.108263 (E_RNA) where: Base-Base interactions energy: -576.279 where: short stacking energy: -280.122 Base-Backbone interact. energy: -1.564 local terms energy: -291.265813 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -970.477006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.477006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.277006 (E_RNA) where: Base-Base interactions energy: -587.486 where: short stacking energy: -272.433 Base-Backbone interact. energy: -0.996 local terms energy: -275.794764 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -849.974362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.774362 (E_RNA) where: Base-Base interactions energy: -479.376 where: short stacking energy: -223.367 Base-Backbone interact. energy: -0.593 local terms energy: -263.804581 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -874.531280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.531280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.331280 (E_RNA) where: Base-Base interactions energy: -501.365 where: short stacking energy: -226.855 Base-Backbone interact. energy: 0.318 local terms energy: -267.284438 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -715.598196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.598196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.198196 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -177.562 Base-Backbone interact. energy: 3.067 local terms energy: -220.492083 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -35.174 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -727.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243591 (E_RNA) where: Base-Base interactions energy: -446.423 where: short stacking energy: -203.742 Base-Backbone interact. energy: 0.685 local terms energy: -173.505605 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -42.235 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -644.037551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.037551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637551 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -161.709 Base-Backbone interact. energy: 3.680 local terms energy: -182.286194 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -18.060 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: 149 Temperature: 1.300000 Total energy: -660.874502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.874502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874502 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -177.878 Base-Backbone interact. energy: 5.667 local terms energy: -185.497698 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -43.403 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: 149 Temperature: 1.350000 Total energy: -623.137024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.137024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937024 (E_RNA) where: Base-Base interactions energy: -324.061 where: short stacking energy: -139.445 Base-Backbone interact. energy: 0.134 local terms energy: -193.009778 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -19.435 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: 150 Temperature: 0.900000 Total energy: -1028.521354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.521354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.121354 (E_RNA) where: Base-Base interactions energy: -611.015 where: short stacking energy: -299.969 Base-Backbone interact. energy: -0.608 local terms energy: -312.497729 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -968.096971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.096971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.096971 (E_RNA) where: Base-Base interactions energy: -572.605 where: short stacking energy: -262.544 Base-Backbone interact. energy: -0.612 local terms energy: -286.879141 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -80.906 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -981.404155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.404155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.004155 (E_RNA) where: Base-Base interactions energy: -596.971 where: short stacking energy: -280.666 Base-Backbone interact. energy: -1.286 local terms energy: -278.747681 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -79.739 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -882.697136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.697136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.497136 (E_RNA) where: Base-Base interactions energy: -516.040 where: short stacking energy: -253.685 Base-Backbone interact. energy: -1.566 local terms energy: -258.891063 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -926.038860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.038860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.838860 (E_RNA) where: Base-Base interactions energy: -529.555 where: short stacking energy: -256.653 Base-Backbone interact. energy: -0.809 local terms energy: -289.474409 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -721.455942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.455942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455942 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -185.227 Base-Backbone interact. energy: -2.550 local terms energy: -220.818347 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -37.616 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -719.730549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.730549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.530549 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -198.178 Base-Backbone interact. energy: -0.917 local terms energy: -210.383331 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.198 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -631.814710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.814710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614710 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -137.180 Base-Backbone interact. energy: -3.235 local terms energy: -187.847652 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -19.930 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -645.071540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.071540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471540 (E_RNA) where: Base-Base interactions energy: -351.342 where: short stacking energy: -147.557 Base-Backbone interact. energy: 0.500 local terms energy: -191.628702 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -627.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950167 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -143.148 Base-Backbone interact. energy: -1.598 local terms energy: -163.798945 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1029.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.337848 (E_RNA) where: Base-Base interactions energy: -614.162 where: short stacking energy: -299.063 Base-Backbone interact. energy: -1.163 local terms energy: -308.012403 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -93.011 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1003.585580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.385580 (E_RNA) where: Base-Base interactions energy: -601.872 where: short stacking energy: -288.227 Base-Backbone interact. energy: -0.058 local terms energy: -295.456122 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -88.998 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -970.920743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.920743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.920743 (E_RNA) where: Base-Base interactions energy: -563.014 where: short stacking energy: -270.808 Base-Backbone interact. energy: 0.363 local terms energy: -300.270207 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -913.475846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.275846 (E_RNA) where: Base-Base interactions energy: -530.560 where: short stacking energy: -251.689 Base-Backbone interact. energy: -0.959 local terms energy: -275.756775 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -870.794745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.794745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.594745 (E_RNA) where: Base-Base interactions energy: -507.070 where: short stacking energy: -250.323 Base-Backbone interact. energy: -0.777 local terms energy: -256.747669 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -743.008399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.008399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.608399 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -182.654 Base-Backbone interact. energy: -1.083 local terms energy: -229.461094 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -42.860 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -708.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016616 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -178.737 Base-Backbone interact. energy: -1.371 local terms energy: -199.638841 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -34.102 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -658.376024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.376024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776024 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -155.651 Base-Backbone interact. energy: -1.189 local terms energy: -219.736317 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -32.224 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -623.927821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.327821 (E_RNA) where: Base-Base interactions energy: -337.194 where: short stacking energy: -139.056 Base-Backbone interact. energy: 4.259 local terms energy: -188.393258 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -621.469131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.469131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069131 (E_RNA) where: Base-Base interactions energy: -331.617 where: short stacking energy: -133.329 Base-Backbone interact. energy: 1.120 local terms energy: -186.572270 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1035.618658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.618658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.418658 (E_RNA) where: Base-Base interactions energy: -611.046 where: short stacking energy: -306.128 Base-Backbone interact. energy: -0.919 local terms energy: -317.454200 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -93.733 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -980.144919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.144919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.144919 (E_RNA) where: Base-Base interactions energy: -582.344 where: short stacking energy: -264.337 Base-Backbone interact. energy: -0.277 local terms energy: -289.523487 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -78.780 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -946.859083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.859083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.259083 (E_RNA) where: Base-Base interactions energy: -558.832 where: short stacking energy: -254.502 Base-Backbone interact. energy: -0.543 local terms energy: -284.883711 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -86.686 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -907.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.646230 (E_RNA) where: Base-Base interactions energy: -545.271 where: short stacking energy: -250.365 Base-Backbone interact. energy: 0.249 local terms energy: -254.624186 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -73.522 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -876.569887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.569887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.369887 (E_RNA) where: Base-Base interactions energy: -497.027 where: short stacking energy: -237.234 Base-Backbone interact. energy: 0.370 local terms energy: -273.713055 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -728.985903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.985903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.385903 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -179.142 Base-Backbone interact. energy: -2.460 local terms energy: -233.378945 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -715.508245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.508245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908245 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -168.430 Base-Backbone interact. energy: 0.904 local terms energy: -198.458356 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -666.369638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.369638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569638 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -167.209 Base-Backbone interact. energy: -1.448 local terms energy: -199.220657 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -28.717 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: 152 Temperature: 1.300000 Total energy: -654.486422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.486422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.486422 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -147.197 Base-Backbone interact. energy: 1.814 local terms energy: -184.879095 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -27.420 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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -638.127777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.127777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527777 (E_RNA) where: Base-Base interactions energy: -334.136 where: short stacking energy: -145.366 Base-Backbone interact. energy: -2.286 local terms energy: -199.105285 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1047.075534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.075534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.075534 (E_RNA) where: Base-Base interactions energy: -615.081 where: short stacking energy: -304.128 Base-Backbone interact. energy: -0.237 local terms energy: -323.758251 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -94.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -988.457648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.457648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.457648 (E_RNA) where: Base-Base interactions energy: -581.318 where: short stacking energy: -276.297 Base-Backbone interact. energy: -0.135 local terms energy: -299.004087 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -86.908 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -988.499193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.499193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.499193 (E_RNA) where: Base-Base interactions energy: -581.238 where: short stacking energy: -281.542 Base-Backbone interact. energy: 0.730 local terms energy: -299.991372 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -900.875457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.875457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.875457 (E_RNA) where: Base-Base interactions energy: -509.549 where: short stacking energy: -248.288 Base-Backbone interact. energy: 4.012 local terms energy: -287.338517 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -77.589 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: 153 Temperature: 1.100000 Total energy: -867.156971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.156971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.756971 (E_RNA) where: Base-Base interactions energy: -507.390 where: short stacking energy: -235.210 Base-Backbone interact. energy: -0.738 local terms energy: -254.629537 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -65.639 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -796.161089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.161089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.561089 (E_RNA) where: Base-Base interactions energy: -450.853 where: short stacking energy: -206.891 Base-Backbone interact. energy: -0.820 local terms energy: -241.888544 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -714.899811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.899811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.699811 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.720 local terms energy: -229.556146 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -35.733 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -650.560498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.560498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160498 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -147.178 Base-Backbone interact. energy: 0.162 local terms energy: -200.479348 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -631.441327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.441327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641327 (E_RNA) where: Base-Base interactions energy: -347.880 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.008 local terms energy: -182.769259 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -23.334 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -655.730735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.730735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730735 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.459 local terms energy: -191.931161 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1032.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.580487 (E_RNA) where: Base-Base interactions energy: -615.069 where: short stacking energy: -292.995 Base-Backbone interact. energy: -0.732 local terms energy: -308.779873 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -95.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1016.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.001977 (E_RNA) where: Base-Base interactions energy: -598.951 where: short stacking energy: -278.897 Base-Backbone interact. energy: -0.187 local terms energy: -308.864428 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -68.487 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -86.769 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -989.076861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.076861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.876861 (E_RNA) where: Base-Base interactions energy: -588.983 where: short stacking energy: -276.863 Base-Backbone interact. energy: -0.202 local terms energy: -293.692507 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -884.561205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.561205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.161205 (E_RNA) where: Base-Base interactions energy: -519.946 where: short stacking energy: -239.592 Base-Backbone interact. energy: 1.359 local terms energy: -261.575050 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -65.630 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -843.060481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.060481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.860481 (E_RNA) where: Base-Base interactions energy: -496.195 where: short stacking energy: -236.478 Base-Backbone interact. energy: 0.688 local terms energy: -241.353516 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -805.833290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.833290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.633290 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -203.711 Base-Backbone interact. energy: 1.896 local terms energy: -254.984224 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -59.362 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -734.971873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.771873 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -188.705 Base-Backbone interact. energy: -0.277 local terms energy: -225.976460 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -47.646 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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -660.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902111 (E_RNA) where: Base-Base interactions energy: -362.666 where: short stacking energy: -155.850 Base-Backbone interact. energy: 5.140 local terms energy: -195.376009 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -641.118113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.118113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718113 (E_RNA) where: Base-Base interactions energy: -358.351 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.207 local terms energy: -178.159924 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -33.687 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: 154 Temperature: 1.350000 Total energy: -618.531059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.531059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.131059 (E_RNA) where: Base-Base interactions energy: -332.172 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.084 local terms energy: -181.874916 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1016.776948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.776948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.776948 (E_RNA) where: Base-Base interactions energy: -612.148 where: short stacking energy: -295.276 Base-Backbone interact. energy: 0.292 local terms energy: -296.920173 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1007.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.039109 (E_RNA) where: Base-Base interactions energy: -607.152 where: short stacking energy: -279.831 Base-Backbone interact. energy: -0.118 local terms energy: -293.769268 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -982.488644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.088644 (E_RNA) where: Base-Base interactions energy: -589.194 where: short stacking energy: -279.603 Base-Backbone interact. energy: -1.021 local terms energy: -287.873459 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -918.449102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.449102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.249102 (E_RNA) where: Base-Base interactions energy: -544.236 where: short stacking energy: -258.784 Base-Backbone interact. energy: -0.439 local terms energy: -267.573915 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -887.968027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.968027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.768027 (E_RNA) where: Base-Base interactions energy: -525.743 where: short stacking energy: -243.703 Base-Backbone interact. energy: -0.908 local terms energy: -255.117396 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -818.600330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.600330 (E_RNA) where: Base-Base interactions energy: -450.639 where: short stacking energy: -206.453 Base-Backbone interact. energy: -1.473 local terms energy: -258.488087 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -59.697 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -763.627945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.627945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.827945 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -198.670 Base-Backbone interact. energy: -0.606 local terms energy: -252.624963 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -60.657 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -645.130521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.130521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130521 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.181 local terms energy: -183.290861 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -615.858719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.858719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.658719 (E_RNA) where: Base-Base interactions energy: -322.629 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.884 local terms energy: -186.146527 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -16.779 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -627.657507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.657507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257507 (E_RNA) where: Base-Base interactions energy: -343.977 where: short stacking energy: -147.265 Base-Backbone interact. energy: -1.955 local terms energy: -177.325772 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1025.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.568882 (E_RNA) where: Base-Base interactions energy: -602.872 where: short stacking energy: -294.663 Base-Backbone interact. energy: -1.737 local terms energy: -314.959699 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -92.539 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -993.195228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.195228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.795228 (E_RNA) where: Base-Base interactions energy: -593.677 where: short stacking energy: -273.136 Base-Backbone interact. energy: -0.899 local terms energy: -294.218987 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -952.221491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.221491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.221491 (E_RNA) where: Base-Base interactions energy: -561.598 where: short stacking energy: -260.213 Base-Backbone interact. energy: -1.094 local terms energy: -281.529647 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -972.300735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.300735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.300735 (E_RNA) where: Base-Base interactions energy: -581.215 where: short stacking energy: -271.127 Base-Backbone interact. energy: -0.506 local terms energy: -282.579550 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -82.757 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -851.899198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.899198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.899198 (E_RNA) where: Base-Base interactions energy: -485.148 where: short stacking energy: -235.882 Base-Backbone interact. energy: -1.238 local terms energy: -257.512767 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -65.217 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -792.072931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.872931 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -200.856 Base-Backbone interact. energy: -0.340 local terms energy: -243.296145 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -55.436 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -757.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.842020 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -203.161 Base-Backbone interact. energy: -0.575 local terms energy: -228.552414 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -53.171 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -670.291547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.291547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.691547 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -159.140 Base-Backbone interact. energy: -2.909 local terms energy: -197.438238 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -23.887 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -641.114374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914374 (E_RNA) where: Base-Base interactions energy: -327.487 where: short stacking energy: -133.050 Base-Backbone interact. energy: -1.505 local terms energy: -205.921705 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -13.706 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: 156 Temperature: 1.350000 Total energy: -628.491130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.491130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491130 (E_RNA) where: Base-Base interactions energy: -329.294 where: short stacking energy: -131.163 Base-Backbone interact. energy: 0.653 local terms energy: -191.849251 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1024.851850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.851850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.651850 (E_RNA) where: Base-Base interactions energy: -611.775 where: short stacking energy: -291.813 Base-Backbone interact. energy: -0.557 local terms energy: -306.319721 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -89.415 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1004.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.161921 (E_RNA) where: Base-Base interactions energy: -580.673 where: short stacking energy: -272.834 Base-Backbone interact. energy: -1.726 local terms energy: -313.762887 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -92.689 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -944.196604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.196604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.196604 (E_RNA) where: Base-Base interactions energy: -558.275 where: short stacking energy: -250.013 Base-Backbone interact. energy: -0.833 local terms energy: -277.087965 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -974.611292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.611292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.411292 (E_RNA) where: Base-Base interactions energy: -570.825 where: short stacking energy: -275.203 Base-Backbone interact. energy: -0.830 local terms energy: -296.756578 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -86.040 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -860.194879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.194879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.994879 (E_RNA) where: Base-Base interactions energy: -502.697 where: short stacking energy: -233.099 Base-Backbone interact. energy: -2.113 local terms energy: -249.185169 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -786.074007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.074007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.674007 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -223.997 Base-Backbone interact. energy: -1.006 local terms energy: -240.058018 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -63.271 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -750.850426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.850426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.850426 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -201.178 Base-Backbone interact. energy: -0.101 local terms energy: -226.663385 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -46.014 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -670.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155845 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -159.183 Base-Backbone interact. energy: 0.708 local terms energy: -204.643668 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -649.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463336 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.916 local terms energy: -185.306743 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -30.476 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: 157 Temperature: 1.350000 Total energy: -660.996878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.996878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.996878 (E_RNA) where: Base-Base interactions energy: -349.654 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.237 local terms energy: -203.106061 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1014.160414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.160414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.160414 (E_RNA) where: Base-Base interactions energy: -599.579 where: short stacking energy: -296.416 Base-Backbone interact. energy: 3.006 local terms energy: -309.587592 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -87.407 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1003.197479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.197479 (E_RNA) where: Base-Base interactions energy: -610.364 where: short stacking energy: -285.403 Base-Backbone interact. energy: -1.158 local terms energy: -283.675744 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -984.123194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.123194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.923194 (E_RNA) where: Base-Base interactions energy: -572.524 where: short stacking energy: -270.775 Base-Backbone interact. energy: -1.867 local terms energy: -303.532535 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -87.140 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -931.391455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.391455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.391455 (E_RNA) where: Base-Base interactions energy: -547.410 where: short stacking energy: -261.699 Base-Backbone interact. energy: -0.313 local terms energy: -275.667813 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -828.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.177776 (E_RNA) where: Base-Base interactions energy: -488.047 where: short stacking energy: -226.488 Base-Backbone interact. energy: -3.233 local terms energy: -228.897824 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -56.389 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -767.439551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.439551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.439551 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -200.436 Base-Backbone interact. energy: -0.247 local terms energy: -233.918786 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -671.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934589 (E_RNA) where: Base-Base interactions energy: -349.331 where: short stacking energy: -139.483 Base-Backbone interact. energy: -2.845 local terms energy: -211.759166 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -32.976 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -765.712275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.712275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.712275 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -192.355 Base-Backbone interact. energy: -0.826 local terms energy: -218.252652 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -667.438755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038755 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.806 local terms energy: -201.378136 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -40.683 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -603.267807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067807 (E_RNA) where: Base-Base interactions energy: -320.230 where: short stacking energy: -134.890 Base-Backbone interact. energy: 0.577 local terms energy: -177.415025 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1024.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.799045 (E_RNA) where: Base-Base interactions energy: -613.884 where: short stacking energy: -301.461 Base-Backbone interact. energy: -0.637 local terms energy: -304.278293 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -995.324235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.324235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.124235 (E_RNA) where: Base-Base interactions energy: -596.408 where: short stacking energy: -284.827 Base-Backbone interact. energy: -1.560 local terms energy: -291.156069 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -89.569 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -994.315132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.315132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.915132 (E_RNA) where: Base-Base interactions energy: -587.388 where: short stacking energy: -281.115 Base-Backbone interact. energy: -1.395 local terms energy: -301.132559 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -88.050 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -916.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.856440 (E_RNA) where: Base-Base interactions energy: -538.638 where: short stacking energy: -251.998 Base-Backbone interact. energy: -0.328 local terms energy: -269.889854 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -74.541 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -815.821301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.821301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.821301 (E_RNA) where: Base-Base interactions energy: -476.077 where: short stacking energy: -206.666 Base-Backbone interact. energy: 0.016 local terms energy: -231.760419 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -49.457 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -775.881375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.881375 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -212.298 Base-Backbone interact. energy: 3.936 local terms energy: -235.952883 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -47.146 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -674.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301944 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -161.892 Base-Backbone interact. energy: -1.457 local terms energy: -191.919103 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -28.595 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -727.077636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.077636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.677636 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -182.778 Base-Backbone interact. energy: -0.867 local terms energy: -213.740418 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -39.716 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -674.631537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.631537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231537 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.890 local terms energy: -192.583947 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -31.272 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -637.009640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.009640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.009640 (E_RNA) where: Base-Base interactions energy: -348.544 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.026 local terms energy: -180.439716 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1034.759486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.759486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.559486 (E_RNA) where: Base-Base interactions energy: -630.869 where: short stacking energy: -298.353 Base-Backbone interact. energy: 1.482 local terms energy: -299.172756 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -89.830 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -992.521909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.521909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.521909 (E_RNA) where: Base-Base interactions energy: -595.720 where: short stacking energy: -279.113 Base-Backbone interact. energy: -1.455 local terms energy: -287.346998 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1002.393629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.393629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.393629 (E_RNA) where: Base-Base interactions energy: -594.984 where: short stacking energy: -281.309 Base-Backbone interact. energy: 0.969 local terms energy: -300.378669 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -91.794 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -927.800719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.800719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.800719 (E_RNA) where: Base-Base interactions energy: -545.455 where: short stacking energy: -262.917 Base-Backbone interact. energy: -1.363 local terms energy: -272.982694 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -73.428 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -828.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.415769 (E_RNA) where: Base-Base interactions energy: -473.018 where: short stacking energy: -215.311 Base-Backbone interact. energy: 4.359 local terms energy: -253.756924 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -790.274132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.274132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.074132 (E_RNA) where: Base-Base interactions energy: -456.353 where: short stacking energy: -220.928 Base-Backbone interact. energy: -0.568 local terms energy: -227.153585 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -51.875 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -680.767277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.767277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567277 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -142.196 Base-Backbone interact. energy: -1.508 local terms energy: -197.576176 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -722.554579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.554579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.354579 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -201.957 Base-Backbone interact. energy: -0.734 local terms energy: -214.669190 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -48.610 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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -660.838829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.838829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638829 (E_RNA) where: Base-Base interactions energy: -354.757 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.982 local terms energy: -198.900149 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -38.195 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -618.798475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.798475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398475 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.285 local terms energy: -179.571071 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1020.399241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.399241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.399241 (E_RNA) where: Base-Base interactions energy: -607.134 where: short stacking energy: -284.314 Base-Backbone interact. energy: -0.202 local terms energy: -305.063470 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -86.459 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -987.403306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.403306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.403306 (E_RNA) where: Base-Base interactions energy: -579.875 where: short stacking energy: -277.053 Base-Backbone interact. energy: -0.834 local terms energy: -298.694935 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -90.001 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -945.791341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.791341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.391341 (E_RNA) where: Base-Base interactions energy: -556.514 where: short stacking energy: -253.999 Base-Backbone interact. energy: 0.046 local terms energy: -284.923044 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -933.292842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.292842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.292842 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -252.654 Base-Backbone interact. energy: -0.062 local terms energy: -274.200309 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -72.190 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -836.081170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.081170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.081170 (E_RNA) where: Base-Base interactions energy: -475.181 where: short stacking energy: -210.077 Base-Backbone interact. energy: -1.305 local terms energy: -251.594738 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -55.873 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: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -787.045932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.045932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.845932 (E_RNA) where: Base-Base interactions energy: -454.876 where: short stacking energy: -222.818 Base-Backbone interact. energy: 5.374 local terms energy: -231.343671 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -58.578 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -711.337592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.337592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137592 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -176.209 Base-Backbone interact. energy: 0.995 local terms energy: -216.407496 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -707.683503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.683503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283503 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.947 local terms energy: -199.132243 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -37.954 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -669.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396486 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.372 local terms energy: -188.353545 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -37.803 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -631.386479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.386479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.786479 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -156.759 Base-Backbone interact. energy: 0.832 local terms energy: -186.939553 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1017.037861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.037861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.037861 (E_RNA) where: Base-Base interactions energy: -613.187 where: short stacking energy: -284.775 Base-Backbone interact. energy: -1.506 local terms energy: -294.344880 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -970.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.610539 (E_RNA) where: Base-Base interactions energy: -582.133 where: short stacking energy: -277.043 Base-Backbone interact. energy: -0.786 local terms energy: -282.691854 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -936.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.553136 (E_RNA) where: Base-Base interactions energy: -547.571 where: short stacking energy: -251.785 Base-Backbone interact. energy: 0.136 local terms energy: -285.118078 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -952.511705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.511705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.311705 (E_RNA) where: Base-Base interactions energy: -575.041 where: short stacking energy: -272.034 Base-Backbone interact. energy: 2.028 local terms energy: -273.298990 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -854.493275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.493275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.493275 (E_RNA) where: Base-Base interactions energy: -479.433 where: short stacking energy: -218.291 Base-Backbone interact. energy: -0.397 local terms energy: -266.663641 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -59.601 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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -796.776120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.776120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.176120 (E_RNA) where: Base-Base interactions energy: -455.630 where: short stacking energy: -218.193 Base-Backbone interact. energy: -0.789 local terms energy: -237.756615 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -737.967130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.967130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.767130 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -187.709 Base-Backbone interact. energy: 3.331 local terms energy: -225.366024 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -50.696 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -661.735136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.735136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135136 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -151.204 Base-Backbone interact. energy: 2.029 local terms energy: -211.159446 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -30.427 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: 162 Temperature: 1.300000 Total energy: -660.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.660178 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -168.728 Base-Backbone interact. energy: -1.715 local terms energy: -180.487290 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -30.719 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: 162 Temperature: 1.350000 Total energy: -662.821223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.821223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621223 (E_RNA) where: Base-Base interactions energy: -365.928 where: short stacking energy: -163.321 Base-Backbone interact. energy: 3.625 local terms energy: -194.317739 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1025.753994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.753994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.753994 (E_RNA) where: Base-Base interactions energy: -612.234 where: short stacking energy: -296.551 Base-Backbone interact. energy: -0.717 local terms energy: -304.802153 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -90.332 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -969.516717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.516717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.516717 (E_RNA) where: Base-Base interactions energy: -564.387 where: short stacking energy: -273.009 Base-Backbone interact. energy: -0.856 local terms energy: -296.273656 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -78.513 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -950.823372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.823372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.823372 (E_RNA) where: Base-Base interactions energy: -561.069 where: short stacking energy: -268.184 Base-Backbone interact. energy: 1.275 local terms energy: -283.030241 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -973.292076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.292076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.292076 (E_RNA) where: Base-Base interactions energy: -575.497 where: short stacking energy: -267.893 Base-Backbone interact. energy: -0.893 local terms energy: -288.902893 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -82.275 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -830.233469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.233469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.233469 (E_RNA) where: Base-Base interactions energy: -466.796 where: short stacking energy: -225.502 Base-Backbone interact. energy: -0.468 local terms energy: -254.968519 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -60.259 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -763.410015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.410015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.210015 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -194.866 Base-Backbone interact. energy: -1.709 local terms energy: -224.665579 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -49.164 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -729.852842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.852842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.852842 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.281 local terms energy: -229.425152 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -42.761 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -655.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.465427 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -147.405 Base-Backbone interact. energy: 0.852 local terms energy: -193.739823 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -662.528792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.528792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128792 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -166.518 Base-Backbone interact. energy: 0.647 local terms energy: -198.866488 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -646.617974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.617974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217974 (E_RNA) where: Base-Base interactions energy: -338.371 where: short stacking energy: -131.186 Base-Backbone interact. energy: 0.322 local terms energy: -204.168781 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1028.144989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.144989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.144989 (E_RNA) where: Base-Base interactions energy: -611.952 where: short stacking energy: -284.465 Base-Backbone interact. energy: -0.146 local terms energy: -308.046995 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -87.563 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -957.108076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.108076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.108076 (E_RNA) where: Base-Base interactions energy: -563.704 where: short stacking energy: -261.412 Base-Backbone interact. energy: -0.838 local terms energy: -284.565791 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -972.348660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.348660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.148660 (E_RNA) where: Base-Base interactions energy: -573.740 where: short stacking energy: -275.048 Base-Backbone interact. energy: -0.193 local terms energy: -292.215614 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -84.774 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -915.935145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.935145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.935145 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -250.008 Base-Backbone interact. energy: 0.003 local terms energy: -262.777078 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -62.525 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -847.379616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.379616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.179616 (E_RNA) where: Base-Base interactions energy: -469.925 where: short stacking energy: -235.608 Base-Backbone interact. energy: -0.979 local terms energy: -270.275571 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -754.790188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.790188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.390188 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -195.132 Base-Backbone interact. energy: -1.346 local terms energy: -236.222789 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -51.264 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -677.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520501 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -158.873 Base-Backbone interact. energy: 3.096 local terms energy: -197.142396 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -29.673 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -721.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977653 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.230 local terms energy: -224.272440 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.084 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -660.960956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.960956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760956 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -144.926 Base-Backbone interact. energy: 1.142 local terms energy: -209.192370 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -35.184 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: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -625.850462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.850462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.650462 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -163.792 Base-Backbone interact. energy: -1.523 local terms energy: -158.804900 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1029.559016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.559016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.359016 (E_RNA) where: Base-Base interactions energy: -621.905 where: short stacking energy: -302.839 Base-Backbone interact. energy: -0.252 local terms energy: -301.202111 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -92.140 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1007.095069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.095069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.095069 (E_RNA) where: Base-Base interactions energy: -604.479 where: short stacking energy: -292.179 Base-Backbone interact. energy: -0.936 local terms energy: -293.679543 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -89.266 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -944.887940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.887940 (E_RNA) where: Base-Base interactions energy: -550.672 where: short stacking energy: -260.795 Base-Backbone interact. energy: -0.320 local terms energy: -285.895792 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -909.137584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.137584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.137584 (E_RNA) where: Base-Base interactions energy: -559.989 where: short stacking energy: -255.413 Base-Backbone interact. energy: -0.172 local terms energy: -240.976542 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -78.852 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -845.394539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.394539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.394539 (E_RNA) where: Base-Base interactions energy: -485.819 where: short stacking energy: -222.399 Base-Backbone interact. energy: -0.881 local terms energy: -250.694582 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -69.319 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -750.629560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.629560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.629560 (E_RNA) where: Base-Base interactions energy: -409.680 where: short stacking energy: -188.226 Base-Backbone interact. energy: 0.356 local terms energy: -233.305870 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -50.033 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -668.561832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.561832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361832 (E_RNA) where: Base-Base interactions energy: -356.266 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.209 local terms energy: -205.887347 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -29.145 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -666.870148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.870148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.670148 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -157.738 Base-Backbone interact. energy: 0.057 local terms energy: -191.060627 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -27.062 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -670.899716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.899716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699716 (E_RNA) where: Base-Base interactions energy: -357.829 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.427 local terms energy: -206.444048 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -27.811 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -638.764081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.764081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.964081 (E_RNA) where: Base-Base interactions energy: -343.497 where: short stacking energy: -141.705 Base-Backbone interact. energy: 2.856 local terms energy: -197.323920 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -30.842 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1007.480810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.480810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.480810 (E_RNA) where: Base-Base interactions energy: -589.491 where: short stacking energy: -280.693 Base-Backbone interact. energy: -1.049 local terms energy: -308.940708 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1009.343518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.143518 (E_RNA) where: Base-Base interactions energy: -606.746 where: short stacking energy: -286.845 Base-Backbone interact. energy: -0.999 local terms energy: -295.398157 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -947.580433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.580433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.380433 (E_RNA) where: Base-Base interactions energy: -583.392 where: short stacking energy: -275.324 Base-Backbone interact. energy: -0.137 local terms energy: -257.851135 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -76.984 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -868.078916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.078916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.078916 (E_RNA) where: Base-Base interactions energy: -503.815 where: short stacking energy: -232.981 Base-Backbone interact. energy: 1.297 local terms energy: -257.561846 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -64.505 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -807.013868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.013868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.013868 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -228.430 Base-Backbone interact. energy: -0.462 local terms energy: -247.656139 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -57.604 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -744.684631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.684631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.684631 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -200.690 Base-Backbone interact. energy: -0.460 local terms energy: -230.482402 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -53.442 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -719.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644061 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -188.592 Base-Backbone interact. energy: 0.971 local terms energy: -217.049491 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -42.693 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -663.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385756 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -155.505 Base-Backbone interact. energy: -1.281 local terms energy: -193.763096 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -26.962 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -658.960227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.960227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960227 (E_RNA) where: Base-Base interactions energy: -375.129 where: short stacking energy: -164.635 Base-Backbone interact. energy: 0.996 local terms energy: -176.827225 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -25.225 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -687.146516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.146516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746516 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.224 local terms energy: -195.634869 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1012.672518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.672518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.672518 (E_RNA) where: Base-Base interactions energy: -594.072 where: short stacking energy: -288.309 Base-Backbone interact. energy: -0.851 local terms energy: -309.749312 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -90.651 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1009.493417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.493417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.093417 (E_RNA) where: Base-Base interactions energy: -596.796 where: short stacking energy: -287.528 Base-Backbone interact. energy: -0.752 local terms energy: -307.544792 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -88.602 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -939.282387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.282387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.282387 (E_RNA) where: Base-Base interactions energy: -567.528 where: short stacking energy: -259.105 Base-Backbone interact. energy: 1.369 local terms energy: -265.123846 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -75.387 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -905.063378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.063378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.063378 (E_RNA) where: Base-Base interactions energy: -523.795 where: short stacking energy: -234.900 Base-Backbone interact. energy: -0.822 local terms energy: -272.446048 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -67.230 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -829.408148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.408148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.208148 (E_RNA) where: Base-Base interactions energy: -496.576 where: short stacking energy: -223.048 Base-Backbone interact. energy: -0.836 local terms energy: -225.796291 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -749.077686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.077686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.677686 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -197.971 Base-Backbone interact. energy: 0.767 local terms energy: -228.891231 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -41.896 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: 167 Temperature: 1.200000 Total energy: -730.323519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.323519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.323519 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -184.883 Base-Backbone interact. energy: 0.376 local terms energy: -230.356855 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -45.426 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -691.677194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.677194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677194 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.605 local terms energy: -216.043797 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -647.243547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.243547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.843547 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.731 local terms energy: -178.185132 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -24.309 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -674.880829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.880829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880829 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -167.696 Base-Backbone interact. energy: 0.077 local terms energy: -193.184339 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1023.801866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.801866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.401866 (E_RNA) where: Base-Base interactions energy: -615.822 where: short stacking energy: -284.851 Base-Backbone interact. energy: -0.958 local terms energy: -302.621399 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -91.065 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1006.963814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.963814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.363814 (E_RNA) where: Base-Base interactions energy: -608.620 where: short stacking energy: -293.508 Base-Backbone interact. energy: -1.682 local terms energy: -294.061730 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -87.860 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: 168 Temperature: 1.000000 Total energy: -915.749335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.749335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.749335 (E_RNA) where: Base-Base interactions energy: -536.348 where: short stacking energy: -247.768 Base-Backbone interact. energy: -1.422 local terms energy: -269.979072 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -940.275636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.275636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.275636 (E_RNA) where: Base-Base interactions energy: -567.090 where: short stacking energy: -265.292 Base-Backbone interact. energy: 1.512 local terms energy: -266.696806 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -74.763 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -827.403701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.403701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.203701 (E_RNA) where: Base-Base interactions energy: -470.381 where: short stacking energy: -225.926 Base-Backbone interact. energy: -1.530 local terms energy: -249.292786 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -752.803589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.803589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.803589 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -202.476 Base-Backbone interact. energy: -0.111 local terms energy: -228.268748 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -55.340 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -702.530201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.530201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330201 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -177.900 Base-Backbone interact. energy: -1.003 local terms energy: -204.554073 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -28.696 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -714.486641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.486641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.486641 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -173.666 Base-Backbone interact. energy: -1.023 local terms energy: -242.669597 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -704.406111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.406111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406111 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -196.032 Base-Backbone interact. energy: 0.653 local terms energy: -185.237481 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -614.956550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.956550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556550 (E_RNA) where: Base-Base interactions energy: -348.665 where: short stacking energy: -136.207 Base-Backbone interact. energy: -1.890 local terms energy: -160.001461 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1017.778043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.778043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.378043 (E_RNA) where: Base-Base interactions energy: -612.735 where: short stacking energy: -287.767 Base-Backbone interact. energy: 0.231 local terms energy: -300.873946 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1003.533722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.533722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.333722 (E_RNA) where: Base-Base interactions energy: -594.084 where: short stacking energy: -293.908 Base-Backbone interact. energy: -1.550 local terms energy: -301.699698 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -91.068 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -918.697519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.697519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.697519 (E_RNA) where: Base-Base interactions energy: -543.287 where: short stacking energy: -247.575 Base-Backbone interact. energy: -0.878 local terms energy: -266.532307 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -905.206789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.206789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.006789 (E_RNA) where: Base-Base interactions energy: -536.320 where: short stacking energy: -250.927 Base-Backbone interact. energy: -0.229 local terms energy: -262.456868 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -808.066032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.066032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.866032 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -208.857 Base-Backbone interact. energy: -1.150 local terms energy: -231.491422 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -765.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.157327 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -199.675 Base-Backbone interact. energy: -0.616 local terms energy: -233.789637 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -44.761 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -715.556140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.556140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.356140 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.663 local terms energy: -231.878653 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -39.395 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -724.643834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.643834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.443834 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -190.154 Base-Backbone interact. energy: 2.544 local terms energy: -211.293438 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -39.814 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -717.795550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.795550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595550 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -173.559 Base-Backbone interact. energy: 2.828 local terms energy: -222.988528 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -46.225 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -643.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.369746 (E_RNA) where: Base-Base interactions energy: -357.176 where: short stacking energy: -153.612 Base-Backbone interact. energy: -1.606 local terms energy: -176.587476 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1027.447719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.447719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.447719 (E_RNA) where: Base-Base interactions energy: -598.328 where: short stacking energy: -295.842 Base-Backbone interact. energy: -0.952 local terms energy: -320.167094 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1009.583668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.583668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.383668 (E_RNA) where: Base-Base interactions energy: -606.702 where: short stacking energy: -296.319 Base-Backbone interact. energy: -0.468 local terms energy: -296.213415 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -90.822 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -926.408557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.408557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.208557 (E_RNA) where: Base-Base interactions energy: -556.517 where: short stacking energy: -254.738 Base-Backbone interact. energy: -2.705 local terms energy: -260.986627 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -65.998 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -878.293554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.293554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.293554 (E_RNA) where: Base-Base interactions energy: -503.889 where: short stacking energy: -242.814 Base-Backbone interact. energy: -0.051 local terms energy: -266.354089 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -70.078 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -805.545716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.545716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.145716 (E_RNA) where: Base-Base interactions energy: -471.343 where: short stacking energy: -221.467 Base-Backbone interact. energy: -2.454 local terms energy: -227.348772 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -48.877 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -790.184455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.184455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.984455 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -224.233 Base-Backbone interact. energy: 3.402 local terms energy: -246.709526 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -54.711 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -722.357139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.357139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.157139 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -182.402 Base-Backbone interact. energy: -1.502 local terms energy: -201.021971 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -41.664 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -715.526145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.526145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.126145 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -181.278 Base-Backbone interact. energy: 1.225 local terms energy: -203.692073 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -44.849 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: 170 Temperature: 1.300000 Total energy: -688.608630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.608630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008630 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -172.018 Base-Backbone interact. energy: 0.374 local terms energy: -197.081022 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -623.339690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.339690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139690 (E_RNA) where: Base-Base interactions energy: -319.682 where: short stacking energy: -132.888 Base-Backbone interact. energy: 2.509 local terms energy: -199.966355 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1022.835747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.835747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.835747 (E_RNA) where: Base-Base interactions energy: -623.090 where: short stacking energy: -302.200 Base-Backbone interact. energy: -0.371 local terms energy: -291.375092 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -94.990 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -988.613468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.613468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.613468 (E_RNA) where: Base-Base interactions energy: -600.689 where: short stacking energy: -287.844 Base-Backbone interact. energy: -0.456 local terms energy: -288.468545 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -81.079 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -921.573496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.573496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.573496 (E_RNA) where: Base-Base interactions energy: -553.557 where: short stacking energy: -245.717 Base-Backbone interact. energy: -0.384 local terms energy: -259.633024 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -868.051418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.051418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.851418 (E_RNA) where: Base-Base interactions energy: -501.893 where: short stacking energy: -237.976 Base-Backbone interact. energy: -1.537 local terms energy: -258.421768 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -792.365609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.365609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.165609 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -209.035 Base-Backbone interact. energy: -0.235 local terms energy: -230.481367 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -805.845119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.845119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.845119 (E_RNA) where: Base-Base interactions energy: -459.000 where: short stacking energy: -230.258 Base-Backbone interact. energy: -1.279 local terms energy: -237.566589 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -56.710 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -713.901264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901264 (E_RNA) where: Base-Base interactions energy: -390.929 where: short stacking energy: -184.221 Base-Backbone interact. energy: 0.417 local terms energy: -215.389683 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -35.255 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -685.985785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.985785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785785 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.241 local terms energy: -206.640723 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -37.162 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -635.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.744191 (E_RNA) where: Base-Base interactions energy: -347.971 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.910 local terms energy: -185.863018 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -25.409 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: 171 Temperature: 1.350000 Total energy: -611.067959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.867959 (E_RNA) where: Base-Base interactions energy: -339.402 where: short stacking energy: -147.655 Base-Backbone interact. energy: -1.323 local terms energy: -164.142929 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -25.295 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: 172 Temperature: 0.900000 Total energy: -1022.010613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.010613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.010613 (E_RNA) where: Base-Base interactions energy: -611.820 where: short stacking energy: -301.420 Base-Backbone interact. energy: -1.712 local terms energy: -300.478537 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -990.746066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.746066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.346066 (E_RNA) where: Base-Base interactions energy: -589.751 where: short stacking energy: -281.827 Base-Backbone interact. energy: -0.467 local terms energy: -296.128142 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -942.750423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.750423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.550423 (E_RNA) where: Base-Base interactions energy: -556.649 where: short stacking energy: -258.188 Base-Backbone interact. energy: -1.256 local terms energy: -278.645770 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -73.102 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -855.115228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.115228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.915228 (E_RNA) where: Base-Base interactions energy: -494.401 where: short stacking energy: -226.773 Base-Backbone interact. energy: -0.432 local terms energy: -254.081935 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -796.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.084986 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -220.309 Base-Backbone interact. energy: -1.199 local terms energy: -240.340303 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -62.129 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -772.342631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.342631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.942631 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -198.202 Base-Backbone interact. energy: -2.091 local terms energy: -251.271805 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -50.336 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -724.644185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.644185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.644185 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -184.956 Base-Backbone interact. energy: -0.260 local terms energy: -216.600115 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -41.971 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -673.472638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.472638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272638 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.659 local terms energy: -180.735644 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -39.293 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -684.570876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.570876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570876 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -164.501 Base-Backbone interact. energy: -1.071 local terms energy: -188.688169 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -31.027 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -646.021742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.021742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421742 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -163.718 Base-Backbone interact. energy: -1.437 local terms energy: -177.309870 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1013.917705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.917705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.717705 (E_RNA) where: Base-Base interactions energy: -610.438 where: short stacking energy: -293.186 Base-Backbone interact. energy: -0.504 local terms energy: -296.775745 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -988.168101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.168101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.168101 (E_RNA) where: Base-Base interactions energy: -602.226 where: short stacking energy: -288.548 Base-Backbone interact. energy: -0.674 local terms energy: -277.268012 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -967.115664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.115664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.115664 (E_RNA) where: Base-Base interactions energy: -573.699 where: short stacking energy: -280.320 Base-Backbone interact. energy: -0.048 local terms energy: -285.368081 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -86.591 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -835.076785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.076785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.076785 (E_RNA) where: Base-Base interactions energy: -479.099 where: short stacking energy: -236.275 Base-Backbone interact. energy: -0.802 local terms energy: -247.175313 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -785.646485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.646485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.646485 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -211.658 Base-Backbone interact. energy: -0.878 local terms energy: -261.271660 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -778.361313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.361313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.361313 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -205.526 Base-Backbone interact. energy: 1.158 local terms energy: -237.104497 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -49.389 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -730.615660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.615660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.615660 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.854 local terms energy: -231.452817 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -49.979 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: 173 Temperature: 1.250000 Total energy: -700.997290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.997290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997290 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -176.909 Base-Backbone interact. energy: -1.551 local terms energy: -197.286379 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -643.284056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.284056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.284056 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -150.325 Base-Backbone interact. energy: 1.263 local terms energy: -187.449365 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -42.970 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -650.621999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621999 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -141.459 Base-Backbone interact. energy: -1.237 local terms energy: -182.849959 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1013.999186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.999186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.999186 (E_RNA) where: Base-Base interactions energy: -605.121 where: short stacking energy: -283.689 Base-Backbone interact. energy: -0.685 local terms energy: -300.192982 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -83.213 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -987.047712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.047712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.047712 (E_RNA) where: Base-Base interactions energy: -581.382 where: short stacking energy: -267.413 Base-Backbone interact. energy: -0.199 local terms energy: -297.466591 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -85.594 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -956.592966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.592966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.592966 (E_RNA) where: Base-Base interactions energy: -548.843 where: short stacking energy: -257.205 Base-Backbone interact. energy: -0.786 local terms energy: -298.964456 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -807.126276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.126276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.126276 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -212.660 Base-Backbone interact. energy: -0.667 local terms energy: -263.105830 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -61.405 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -774.957364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.957364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.757364 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -183.485 Base-Backbone interact. energy: -0.285 local terms energy: -240.689370 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -749.742295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.742295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.342295 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -180.834 Base-Backbone interact. energy: -1.041 local terms energy: -238.652220 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -52.665 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -746.017540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.017540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.817540 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -183.838 Base-Backbone interact. energy: 0.259 local terms energy: -241.158542 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -47.596 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -718.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016612 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -174.023 Base-Backbone interact. energy: -1.626 local terms energy: -231.924718 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -635.987922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.987922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.187922 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.545 local terms energy: -195.332194 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -31.876 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: 174 Temperature: 1.350000 Total energy: -624.388896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.388896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388896 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -137.231 Base-Backbone interact. energy: 4.097 local terms energy: -169.978571 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1015.703665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.703665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.703665 (E_RNA) where: Base-Base interactions energy: -610.181 where: short stacking energy: -287.106 Base-Backbone interact. energy: -0.446 local terms energy: -297.076300 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1008.671318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.671318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.471318 (E_RNA) where: Base-Base interactions energy: -590.751 where: short stacking energy: -287.101 Base-Backbone interact. energy: -1.451 local terms energy: -310.269458 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -971.535072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.535072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.535072 (E_RNA) where: Base-Base interactions energy: -578.433 where: short stacking energy: -266.258 Base-Backbone interact. energy: -0.194 local terms energy: -284.908291 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -84.827 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -807.068970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.068970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.068970 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -200.230 Base-Backbone interact. energy: 0.763 local terms energy: -261.471665 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -53.909 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -776.084090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.084090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.884090 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -211.308 Base-Backbone interact. energy: -1.346 local terms energy: -247.124962 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -58.590 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -761.888897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.888897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.888897 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -196.696 Base-Backbone interact. energy: -1.484 local terms energy: -236.239913 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -54.396 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -757.563992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.563992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.563992 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -186.367 Base-Backbone interact. energy: -2.039 local terms energy: -228.068536 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -54.639 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: 175 Temperature: 1.250000 Total energy: -715.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864675 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -184.889 Base-Backbone interact. energy: 1.834 local terms energy: -215.024220 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -581.899608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.899608 (E_RNA) where: Base-Base interactions energy: -313.706 where: short stacking energy: -137.230 Base-Backbone interact. energy: -2.633 local terms energy: -175.560652 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -18.515 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -621.385906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.385906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.985906 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -143.254 Base-Backbone interact. energy: 2.333 local terms energy: -168.620779 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1031.437507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.437507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.437507 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -303.090 Base-Backbone interact. energy: -0.151 local terms energy: -310.412211 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -90.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -998.786769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.786769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.586769 (E_RNA) where: Base-Base interactions energy: -590.666 where: short stacking energy: -263.929 Base-Backbone interact. energy: -1.673 local terms energy: -300.247794 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -937.455704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.455704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.055704 (E_RNA) where: Base-Base interactions energy: -547.608 where: short stacking energy: -257.421 Base-Backbone interact. energy: -0.411 local terms energy: -285.036345 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -81.720 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -824.072302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.072302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.672302 (E_RNA) where: Base-Base interactions energy: -453.583 where: short stacking energy: -232.257 Base-Backbone interact. energy: -1.005 local terms energy: -265.084657 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -55.251 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -778.629221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.629221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.629221 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.694 local terms energy: -235.228047 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -764.094352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.094352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.694352 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.551 local terms energy: -247.936388 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -56.264 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -708.789470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.789470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.189470 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -182.460 Base-Backbone interact. energy: 0.023 local terms energy: -201.484164 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -719.799679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.799679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.599679 (E_RNA) where: Base-Base interactions energy: -386.467 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.613 local terms energy: -226.519267 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -618.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.613452 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.813 local terms energy: -186.076967 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -26.064 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -614.689859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.689859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.089859 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -137.756 Base-Backbone interact. energy: 2.213 local terms energy: -175.462613 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1033.233514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.233514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.233514 (E_RNA) where: Base-Base interactions energy: -624.878 where: short stacking energy: -295.934 Base-Backbone interact. energy: -0.381 local terms energy: -299.974754 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1004.672270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.672270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.272270 (E_RNA) where: Base-Base interactions energy: -600.451 where: short stacking energy: -300.226 Base-Backbone interact. energy: 0.294 local terms energy: -300.114800 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -964.033043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.033043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.433043 (E_RNA) where: Base-Base interactions energy: -571.756 where: short stacking energy: -278.584 Base-Backbone interact. energy: -0.608 local terms energy: -289.068424 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -82.513 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -827.734103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.734103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.334103 (E_RNA) where: Base-Base interactions energy: -463.238 where: short stacking energy: -246.771 Base-Backbone interact. energy: -1.608 local terms energy: -258.487859 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -68.217 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -759.713079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.713079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.713079 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -214.502 Base-Backbone interact. energy: -0.172 local terms energy: -248.720094 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -57.751 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -793.773186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.773186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.773186 (E_RNA) where: Base-Base interactions energy: -446.341 where: short stacking energy: -214.438 Base-Backbone interact. energy: -0.197 local terms energy: -239.235031 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -51.990 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -723.158121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158121 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -194.313 Base-Backbone interact. energy: 1.916 local terms energy: -221.636448 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.340 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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -708.371149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.371149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771149 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.462 local terms energy: -219.953251 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -34.291 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -581.120853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520853 (E_RNA) where: Base-Base interactions energy: -319.634 where: short stacking energy: -142.625 Base-Backbone interact. energy: 3.854 local terms energy: -180.741111 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -26.209 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: 177 Temperature: 1.350000 Total energy: -648.397003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.397003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997003 (E_RNA) where: Base-Base interactions energy: -336.289 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.234 local terms energy: -207.474483 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1043.153886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.153886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.153886 (E_RNA) where: Base-Base interactions energy: -628.894 where: short stacking energy: -288.698 Base-Backbone interact. energy: 0.969 local terms energy: -307.229592 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -89.084 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -981.956712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.956712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.956712 (E_RNA) where: Base-Base interactions energy: -588.345 where: short stacking energy: -271.316 Base-Backbone interact. energy: -0.908 local terms energy: -284.703888 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -969.100125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.100125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.900125 (E_RNA) where: Base-Base interactions energy: -575.046 where: short stacking energy: -280.798 Base-Backbone interact. energy: -0.898 local terms energy: -286.956213 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -78.996 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -832.908933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.908933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.708933 (E_RNA) where: Base-Base interactions energy: -465.012 where: short stacking energy: -220.485 Base-Backbone interact. energy: -0.315 local terms energy: -261.381441 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -783.188727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.188727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.188727 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -206.249 Base-Backbone interact. energy: -0.680 local terms energy: -240.430448 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -785.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.431292 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -217.667 Base-Backbone interact. energy: -1.808 local terms energy: -229.895509 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -738.650795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.450795 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -190.929 Base-Backbone interact. energy: 2.177 local terms energy: -218.222715 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -41.266 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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -713.770008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.770008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770008 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -189.744 Base-Backbone interact. energy: -1.167 local terms energy: -188.218341 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -690.091446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691446 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -171.373 Base-Backbone interact. energy: 2.960 local terms energy: -215.910973 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -48.494 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: 178 Temperature: 1.350000 Total energy: -552.809331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.609331 (E_RNA) where: Base-Base interactions energy: -276.563 where: short stacking energy: -113.727 Base-Backbone interact. energy: -2.249 local terms energy: -194.797429 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -17.155 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1050.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.691319 (E_RNA) where: Base-Base interactions energy: -632.187 where: short stacking energy: -287.889 Base-Backbone interact. energy: -0.514 local terms energy: -311.991013 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -87.539 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1000.937940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.937940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.737940 (E_RNA) where: Base-Base interactions energy: -599.539 where: short stacking energy: -282.830 Base-Backbone interact. energy: -0.833 local terms energy: -294.366058 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -935.021852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.021852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.621852 (E_RNA) where: Base-Base interactions energy: -550.655 where: short stacking energy: -260.006 Base-Backbone interact. energy: -0.583 local terms energy: -279.383150 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -856.071993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.071993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.071993 (E_RNA) where: Base-Base interactions energy: -499.629 where: short stacking energy: -212.580 Base-Backbone interact. energy: -0.518 local terms energy: -247.924725 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -57.580 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -777.957255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.957255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.957255 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -215.040 Base-Backbone interact. energy: 2.028 local terms energy: -232.979249 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -785.068045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.668045 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -208.021 Base-Backbone interact. energy: -1.925 local terms energy: -240.199546 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -51.564 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -733.248151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.248151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.048151 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -193.883 Base-Backbone interact. energy: -2.897 local terms energy: -218.202085 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -43.157 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -741.444340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.444340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.444340 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -188.032 Base-Backbone interact. energy: 2.491 local terms energy: -219.034201 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -664.261422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.261422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861422 (E_RNA) where: Base-Base interactions energy: -351.267 where: short stacking energy: -180.058 Base-Backbone interact. energy: 1.118 local terms energy: -209.712327 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -32.141 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: 179 Temperature: 1.350000 Total energy: -580.609037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.609037 (E_RNA) where: Base-Base interactions energy: -295.813 where: short stacking energy: -112.941 Base-Backbone interact. energy: -1.453 local terms energy: -175.343161 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1022.629603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.629603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.629603 (E_RNA) where: Base-Base interactions energy: -614.656 where: short stacking energy: -292.597 Base-Backbone interact. energy: 0.101 local terms energy: -300.074396 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -91.687 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -995.920042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.920042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.720042 (E_RNA) where: Base-Base interactions energy: -598.641 where: short stacking energy: -281.205 Base-Backbone interact. energy: -0.780 local terms energy: -290.299108 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -948.812227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.812227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.612227 (E_RNA) where: Base-Base interactions energy: -566.820 where: short stacking energy: -272.409 Base-Backbone interact. energy: -0.318 local terms energy: -275.473625 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -85.471 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -872.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.128377 (E_RNA) where: Base-Base interactions energy: -488.695 where: short stacking energy: -225.485 Base-Backbone interact. energy: -0.568 local terms energy: -276.865247 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -786.530758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.530758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.530758 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -207.726 Base-Backbone interact. energy: -0.683 local terms energy: -246.166640 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -773.571003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.571003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.171003 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.664 local terms energy: -243.600170 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -49.455 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -713.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986044 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -173.973 Base-Backbone interact. energy: 3.653 local terms energy: -212.760699 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -39.785 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -709.940153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.940153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.740153 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -178.056 Base-Backbone interact. energy: -0.985 local terms energy: -222.281706 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -51.985 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -643.318441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.318441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318441 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -139.693 Base-Backbone interact. energy: -1.034 local terms energy: -198.528570 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -32.095 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -618.786446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.786446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786446 (E_RNA) where: Base-Base interactions energy: -334.536 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.612 local terms energy: -175.638388 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1032.283563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.283563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.283563 (E_RNA) where: Base-Base interactions energy: -620.172 where: short stacking energy: -297.552 Base-Backbone interact. energy: 0.535 local terms energy: -304.646739 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -996.570317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.570317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.370317 (E_RNA) where: Base-Base interactions energy: -599.052 where: short stacking energy: -283.750 Base-Backbone interact. energy: -0.315 local terms energy: -291.002913 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -86.090 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -970.102291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.102291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.902291 (E_RNA) where: Base-Base interactions energy: -580.963 where: short stacking energy: -284.082 Base-Backbone interact. energy: -0.848 local terms energy: -282.090763 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -86.790 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -861.944710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.944710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.944710 (E_RNA) where: Base-Base interactions energy: -499.518 where: short stacking energy: -252.421 Base-Backbone interact. energy: 0.456 local terms energy: -254.883281 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -69.844 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -764.740582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.740582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.740582 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -199.677 Base-Backbone interact. energy: -0.901 local terms energy: -237.439262 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -765.910784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.910784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.710784 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -197.169 Base-Backbone interact. energy: -1.099 local terms energy: -241.981690 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.508 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -682.363644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.363644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363644 (E_RNA) where: Base-Base interactions energy: -357.712 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.520 local terms energy: -216.131954 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -36.034 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -683.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836484 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -171.542 Base-Backbone interact. energy: -1.440 local terms energy: -209.081112 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -37.461 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -678.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599112 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -171.855 Base-Backbone interact. energy: 0.169 local terms energy: -191.710206 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -632.113245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.113245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.713245 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -144.644 Base-Backbone interact. energy: 1.993 local terms energy: -198.034291 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1025.063183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.063183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.863183 (E_RNA) where: Base-Base interactions energy: -611.402 where: short stacking energy: -288.502 Base-Backbone interact. energy: -1.625 local terms energy: -305.836587 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -89.730 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1018.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.212610 (E_RNA) where: Base-Base interactions energy: -618.296 where: short stacking energy: -300.630 Base-Backbone interact. energy: 0.027 local terms energy: -291.943332 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -83.599 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -998.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.813612 (E_RNA) where: Base-Base interactions energy: -598.764 where: short stacking energy: -283.483 Base-Backbone interact. energy: -2.343 local terms energy: -290.706368 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -80.799 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -883.167082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.167082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.967082 (E_RNA) where: Base-Base interactions energy: -516.523 where: short stacking energy: -229.435 Base-Backbone interact. energy: -0.246 local terms energy: -260.198095 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -63.262 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -814.482974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.482974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.282974 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -229.563 Base-Backbone interact. energy: -0.652 local terms energy: -259.945067 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -780.184604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.184604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.184604 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -204.041 Base-Backbone interact. energy: -1.431 local terms energy: -233.987713 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -54.494 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -712.636162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.636162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036162 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -172.029 Base-Backbone interact. energy: -1.366 local terms energy: -211.828588 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -656.955152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.955152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755152 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -169.574 Base-Backbone interact. energy: 2.125 local terms energy: -191.850423 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -38.060 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: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -685.828618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628618 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -164.543 Base-Backbone interact. energy: 2.063 local terms energy: -206.220354 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -35.139 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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -625.795536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.795536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795536 (E_RNA) where: Base-Base interactions energy: -337.779 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.843 local terms energy: -179.173641 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1026.012290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.012290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.012290 (E_RNA) where: Base-Base interactions energy: -606.479 where: short stacking energy: -297.162 Base-Backbone interact. energy: -0.105 local terms energy: -311.427903 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -87.588 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -997.655961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.655961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.655961 (E_RNA) where: Base-Base interactions energy: -585.258 where: short stacking energy: -268.676 Base-Backbone interact. energy: -0.431 local terms energy: -303.967136 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -987.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.968272 (E_RNA) where: Base-Base interactions energy: -598.526 where: short stacking energy: -289.427 Base-Backbone interact. energy: -0.348 local terms energy: -281.094506 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -87.340 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -871.786698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.586698 (E_RNA) where: Base-Base interactions energy: -503.703 where: short stacking energy: -233.940 Base-Backbone interact. energy: -1.196 local terms energy: -260.687450 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -819.941106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.941106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.741106 (E_RNA) where: Base-Base interactions energy: -473.712 where: short stacking energy: -204.573 Base-Backbone interact. energy: -0.896 local terms energy: -239.133201 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -728.150584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.150584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.750584 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -194.701 Base-Backbone interact. energy: 5.402 local terms energy: -229.533248 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -742.844306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.844306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.244306 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.326 local terms energy: -216.300809 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -716.746176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.746176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546176 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -168.884 Base-Backbone interact. energy: 0.493 local terms energy: -188.246644 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -34.721 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -666.356566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.356566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156566 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -148.057 Base-Backbone interact. energy: -1.181 local terms energy: -189.890210 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -31.506 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -625.008825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.008825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.008825 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -155.234 Base-Backbone interact. energy: 0.281 local terms energy: -154.091020 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1012.839030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.839030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.639030 (E_RNA) where: Base-Base interactions energy: -609.549 where: short stacking energy: -295.099 Base-Backbone interact. energy: 1.645 local terms energy: -298.734501 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1012.780906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.780906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.580906 (E_RNA) where: Base-Base interactions energy: -603.833 where: short stacking energy: -291.447 Base-Backbone interact. energy: -1.058 local terms energy: -301.689837 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -970.512764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.512764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.312764 (E_RNA) where: Base-Base interactions energy: -579.665 where: short stacking energy: -281.823 Base-Backbone interact. energy: -0.908 local terms energy: -283.739737 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -91.093 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -897.944574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.944574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.944574 (E_RNA) where: Base-Base interactions energy: -528.910 where: short stacking energy: -241.109 Base-Backbone interact. energy: -0.348 local terms energy: -260.686247 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -68.579 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -838.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.851382 (E_RNA) where: Base-Base interactions energy: -468.235 where: short stacking energy: -232.295 Base-Backbone interact. energy: -0.864 local terms energy: -264.752328 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -737.858452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.858452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.858452 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -181.560 Base-Backbone interact. energy: -0.276 local terms energy: -229.516970 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -40.940 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: 184 Temperature: 1.200000 Total energy: -746.006089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.006089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.006089 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -184.311 Base-Backbone interact. energy: 0.559 local terms energy: -223.196641 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -50.900 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: 184 Temperature: 1.250000 Total energy: -682.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167205 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.730 local terms energy: -203.264203 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -31.898 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -665.834932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.834932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834932 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -160.031 Base-Backbone interact. energy: -3.273 local terms energy: -180.767053 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -31.241 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -614.684974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.684974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284974 (E_RNA) where: Base-Base interactions energy: -340.395 where: short stacking energy: -135.740 Base-Backbone interact. energy: -1.446 local terms energy: -168.444409 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1021.449497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.449497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.449497 (E_RNA) where: Base-Base interactions energy: -603.464 where: short stacking energy: -287.089 Base-Backbone interact. energy: -0.847 local terms energy: -309.138338 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -988.103180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.103180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.903180 (E_RNA) where: Base-Base interactions energy: -598.933 where: short stacking energy: -283.805 Base-Backbone interact. energy: 1.257 local terms energy: -284.226894 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -979.321225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.121225 (E_RNA) where: Base-Base interactions energy: -572.294 where: short stacking energy: -262.146 Base-Backbone interact. energy: -0.225 local terms energy: -300.601793 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -87.134 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -888.645952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.645952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.645952 (E_RNA) where: Base-Base interactions energy: -517.474 where: short stacking energy: -235.061 Base-Backbone interact. energy: -0.447 local terms energy: -262.724683 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -62.179 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -863.047308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.047308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.847308 (E_RNA) where: Base-Base interactions energy: -499.289 where: short stacking energy: -235.069 Base-Backbone interact. energy: 0.651 local terms energy: -258.209286 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -744.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.156966 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -198.055 Base-Backbone interact. energy: -0.399 local terms energy: -236.110388 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -51.349 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -707.285534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.285534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485534 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -167.512 Base-Backbone interact. energy: 4.847 local terms energy: -224.137275 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -31.449 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -694.969648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.969648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569648 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -175.169 Base-Backbone interact. energy: -1.554 local terms energy: -211.272104 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -33.663 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -656.738676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.738676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.738676 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.505 local terms energy: -202.572686 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -28.107 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -623.057054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.057054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857054 (E_RNA) where: Base-Base interactions energy: -341.418 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.844 local terms energy: -176.283362 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -21.465 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: 186 Temperature: 0.900000 Total energy: -1021.107168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.107168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.907168 (E_RNA) where: Base-Base interactions energy: -617.340 where: short stacking energy: -295.765 Base-Backbone interact. energy: -0.344 local terms energy: -297.223308 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -89.622 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1002.816927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.816927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.616927 (E_RNA) where: Base-Base interactions energy: -590.869 where: short stacking energy: -288.294 Base-Backbone interact. energy: 0.060 local terms energy: -305.807847 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -969.650900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.650900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.650900 (E_RNA) where: Base-Base interactions energy: -568.581 where: short stacking energy: -269.928 Base-Backbone interact. energy: 0.702 local terms energy: -293.772210 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -878.027330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.027330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.827330 (E_RNA) where: Base-Base interactions energy: -522.421 where: short stacking energy: -238.575 Base-Backbone interact. energy: 0.585 local terms energy: -249.990985 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -860.531624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.531624 (E_RNA) where: Base-Base interactions energy: -513.221 where: short stacking energy: -242.980 Base-Backbone interact. energy: -0.070 local terms energy: -239.240599 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -751.540519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.540519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.340519 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -203.526 Base-Backbone interact. energy: -0.718 local terms energy: -216.716032 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -43.875 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -722.051985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.051985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.851985 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -181.617 Base-Backbone interact. energy: -1.833 local terms energy: -206.697135 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.171 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -682.513244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.513244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513244 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -156.258 Base-Backbone interact. energy: -1.609 local terms energy: -202.411682 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -661.463640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.463640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463640 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -136.546 Base-Backbone interact. energy: 0.526 local terms energy: -224.729440 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -32.300 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -620.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260120 (E_RNA) where: Base-Base interactions energy: -343.942 where: short stacking energy: -135.950 Base-Backbone interact. energy: 0.606 local terms energy: -172.923870 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1022.602177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.602177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.602177 (E_RNA) where: Base-Base interactions energy: -614.506 where: short stacking energy: -297.525 Base-Backbone interact. energy: -0.804 local terms energy: -299.292537 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -87.722 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1000.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.581510 (E_RNA) where: Base-Base interactions energy: -593.323 where: short stacking energy: -286.759 Base-Backbone interact. energy: -0.476 local terms energy: -302.782345 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -88.588 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -998.775124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.775124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.375124 (E_RNA) where: Base-Base interactions energy: -596.672 where: short stacking energy: -282.393 Base-Backbone interact. energy: -0.591 local terms energy: -297.112191 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -896.916324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.916324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.916324 (E_RNA) where: Base-Base interactions energy: -524.716 where: short stacking energy: -243.683 Base-Backbone interact. energy: -0.751 local terms energy: -263.449257 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -848.618893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.618893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.218893 (E_RNA) where: Base-Base interactions energy: -489.151 where: short stacking energy: -251.415 Base-Backbone interact. energy: 0.894 local terms energy: -255.961737 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -66.321 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -798.584581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.584581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.384581 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -209.327 Base-Backbone interact. energy: -1.051 local terms energy: -250.554570 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -53.201 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -718.019014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.019014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.419014 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -189.832 Base-Backbone interact. energy: -0.693 local terms energy: -227.082064 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -696.081656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.081656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681656 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -162.746 Base-Backbone interact. energy: -1.965 local terms energy: -206.402256 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -35.325 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -643.470339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.470339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.870339 (E_RNA) where: Base-Base interactions energy: -349.670 where: short stacking energy: -149.954 Base-Backbone interact. energy: 0.006 local terms energy: -191.205965 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -635.933141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.933141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733141 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -150.845 Base-Backbone interact. energy: 3.971 local terms energy: -181.839987 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1028.938761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.938761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.938761 (E_RNA) where: Base-Base interactions energy: -605.466 where: short stacking energy: -293.677 Base-Backbone interact. energy: -0.571 local terms energy: -314.901618 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -990.775468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.775468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.775468 (E_RNA) where: Base-Base interactions energy: -582.132 where: short stacking energy: -273.668 Base-Backbone interact. energy: 0.270 local terms energy: -300.914104 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -978.260600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.260600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.060600 (E_RNA) where: Base-Base interactions energy: -587.473 where: short stacking energy: -274.441 Base-Backbone interact. energy: -0.164 local terms energy: -284.423426 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -87.750 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -914.194807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.194807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.794807 (E_RNA) where: Base-Base interactions energy: -524.210 where: short stacking energy: -239.722 Base-Backbone interact. energy: 2.698 local terms energy: -288.283294 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -67.800 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -835.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.402127 (E_RNA) where: Base-Base interactions energy: -479.246 where: short stacking energy: -222.122 Base-Backbone interact. energy: -0.681 local terms energy: -249.475481 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -788.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.815179 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -203.326 Base-Backbone interact. energy: -2.235 local terms energy: -232.611947 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -55.023 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -714.897919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.897919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697919 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -192.494 Base-Backbone interact. energy: 0.926 local terms energy: -222.207030 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -43.160 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -684.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703484 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.241 local terms energy: -201.826280 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -33.090 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -670.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483060 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -152.071 Base-Backbone interact. energy: 0.078 local terms energy: -216.811347 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -32.354 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: 188 Temperature: 1.350000 Total energy: -623.031946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.031946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031946 (E_RNA) where: Base-Base interactions energy: -329.263 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.736 local terms energy: -185.033636 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1020.270179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.270179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.270179 (E_RNA) where: Base-Base interactions energy: -609.678 where: short stacking energy: -284.433 Base-Backbone interact. energy: -0.264 local terms energy: -302.328794 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -94.845 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -995.205779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.205779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.005779 (E_RNA) where: Base-Base interactions energy: -589.553 where: short stacking energy: -288.309 Base-Backbone interact. energy: -0.544 local terms energy: -298.908933 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -86.932 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -993.051270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.051270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.651270 (E_RNA) where: Base-Base interactions energy: -596.100 where: short stacking energy: -286.127 Base-Backbone interact. energy: -2.267 local terms energy: -290.284332 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -908.152258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.152258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.152258 (E_RNA) where: Base-Base interactions energy: -530.599 where: short stacking energy: -250.917 Base-Backbone interact. energy: -0.950 local terms energy: -268.602564 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -72.469 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -843.823166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.823166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.823166 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -228.444 Base-Backbone interact. energy: -0.268 local terms energy: -260.842670 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -774.065176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.065176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.065176 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -210.653 Base-Backbone interact. energy: -1.284 local terms energy: -228.542879 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -59.316 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: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -733.233177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.233177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.033177 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.121 local terms energy: -229.993697 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -44.658 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -709.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053900 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -179.854 Base-Backbone interact. energy: -0.457 local terms energy: -219.739106 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -45.852 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -660.438688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.438688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438688 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -158.798 Base-Backbone interact. energy: 2.093 local terms energy: -190.209323 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -33.430 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -642.329859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.329859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.329859 (E_RNA) where: Base-Base interactions energy: -341.572 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.633 local terms energy: -192.125020 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1034.268523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.268523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.268523 (E_RNA) where: Base-Base interactions energy: -616.109 where: short stacking energy: -296.462 Base-Backbone interact. energy: -0.120 local terms energy: -310.039333 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -65.216 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -93.577 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -991.077850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.077850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.477850 (E_RNA) where: Base-Base interactions energy: -592.534 where: short stacking energy: -279.096 Base-Backbone interact. energy: 1.334 local terms energy: -297.278722 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -81.264 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: 190 Temperature: 1.000000 Total energy: -990.213768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.213768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.213768 (E_RNA) where: Base-Base interactions energy: -584.266 where: short stacking energy: -282.060 Base-Backbone interact. energy: -0.231 local terms energy: -297.717012 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -908.073942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.073942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.873942 (E_RNA) where: Base-Base interactions energy: -530.693 where: short stacking energy: -246.343 Base-Backbone interact. energy: -0.010 local terms energy: -271.170988 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -852.278048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.278048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.078048 (E_RNA) where: Base-Base interactions energy: -488.621 where: short stacking energy: -230.748 Base-Backbone interact. energy: -1.297 local terms energy: -256.159671 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -763.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.027091 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -207.440 Base-Backbone interact. energy: -1.557 local terms energy: -230.416442 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -57.667 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -730.603114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.403114 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -192.894 Base-Backbone interact. energy: -0.319 local terms energy: -225.686346 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -685.590031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390031 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -149.065 Base-Backbone interact. energy: 1.070 local terms energy: -214.298992 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -36.981 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -670.260351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.260351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260351 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -139.976 Base-Backbone interact. energy: -1.191 local terms energy: -205.241514 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -26.840 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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -629.346207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.346207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.146207 (E_RNA) where: Base-Base interactions energy: -340.957 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.422 local terms energy: -181.766724 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1019.901002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.901002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.901002 (E_RNA) where: Base-Base interactions energy: -616.735 where: short stacking energy: -299.640 Base-Backbone interact. energy: -0.482 local terms energy: -294.684739 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -84.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1018.243996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.243996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.043996 (E_RNA) where: Base-Base interactions energy: -610.586 where: short stacking energy: -288.560 Base-Backbone interact. energy: -0.242 local terms energy: -301.215862 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -87.337 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -987.300513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.300513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.300513 (E_RNA) where: Base-Base interactions energy: -593.013 where: short stacking energy: -278.216 Base-Backbone interact. energy: -1.595 local terms energy: -284.692362 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -885.375478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.375478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.375478 (E_RNA) where: Base-Base interactions energy: -533.090 where: short stacking energy: -231.814 Base-Backbone interact. energy: 1.287 local terms energy: -245.572818 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -58.590 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -815.148396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.148396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.948396 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -217.240 Base-Backbone interact. energy: -0.359 local terms energy: -262.644264 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -758.655152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.655152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055152 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -202.067 Base-Backbone interact. energy: -0.348 local terms energy: -226.571380 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -729.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.068330 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -180.219 Base-Backbone interact. energy: -1.109 local terms energy: -230.151943 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -37.571 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -703.373931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.373931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973931 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -182.708 Base-Backbone interact. energy: 0.277 local terms energy: -225.801902 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -44.970 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: 191 Temperature: 1.300000 Total energy: -663.317514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.317514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117514 (E_RNA) where: Base-Base interactions energy: -353.385 where: short stacking energy: -144.538 Base-Backbone interact. energy: -1.095 local terms energy: -202.636701 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.368 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: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -616.325273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.325273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125273 (E_RNA) where: Base-Base interactions energy: -335.076 where: short stacking energy: -139.346 Base-Backbone interact. energy: 1.556 local terms energy: -176.604924 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1025.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.947149 (E_RNA) where: Base-Base interactions energy: -623.226 where: short stacking energy: -310.182 Base-Backbone interact. energy: -0.738 local terms energy: -293.983376 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -90.062 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -998.383559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.383559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.183559 (E_RNA) where: Base-Base interactions energy: -592.973 where: short stacking energy: -277.778 Base-Backbone interact. energy: -0.652 local terms energy: -298.557870 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -994.115041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.115041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.115041 (E_RNA) where: Base-Base interactions energy: -592.631 where: short stacking energy: -264.384 Base-Backbone interact. energy: -1.523 local terms energy: -291.961352 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -905.159368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.159368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.159368 (E_RNA) where: Base-Base interactions energy: -546.659 where: short stacking energy: -247.393 Base-Backbone interact. energy: 4.244 local terms energy: -254.744414 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -65.990 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -791.410368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.410368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.410368 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -210.395 Base-Backbone interact. energy: 0.479 local terms energy: -257.952215 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -56.067 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -760.215790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.215790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.815790 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -193.338 Base-Backbone interact. energy: 0.272 local terms energy: -242.466799 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -50.730 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: 192 Temperature: 1.200000 Total energy: -721.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187960 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -202.531 Base-Backbone interact. energy: -1.296 local terms energy: -210.443433 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -44.274 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -705.223465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.223465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.023465 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.869 local terms energy: -201.105915 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -642.525783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.525783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.125783 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -152.997 Base-Backbone interact. energy: 2.420 local terms energy: -198.375016 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -29.506 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -625.632216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.632216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232216 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -135.259 Base-Backbone interact. energy: 0.641 local terms energy: -168.945414 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1029.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.687383 (E_RNA) where: Base-Base interactions energy: -613.546 where: short stacking energy: -297.515 Base-Backbone interact. energy: -0.284 local terms energy: -307.857447 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -90.043 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1007.892405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.892405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.892405 (E_RNA) where: Base-Base interactions energy: -591.394 where: short stacking energy: -271.588 Base-Backbone interact. energy: -1.547 local terms energy: -306.950887 where: bonds (distance) C4'-P energy: -61.248 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -969.407471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.407471 (E_RNA) where: Base-Base interactions energy: -571.847 where: short stacking energy: -269.260 Base-Backbone interact. energy: -0.110 local terms energy: -289.450052 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -913.838429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.838429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.238429 (E_RNA) where: Base-Base interactions energy: -532.369 where: short stacking energy: -243.949 Base-Backbone interact. energy: -1.489 local terms energy: -277.380782 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -74.318 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -817.216624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.216624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.616624 (E_RNA) where: Base-Base interactions energy: -457.680 where: short stacking energy: -222.559 Base-Backbone interact. energy: 0.183 local terms energy: -257.120051 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -66.391 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -748.820996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.820996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.820996 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -189.495 Base-Backbone interact. energy: -2.476 local terms energy: -249.619730 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -48.308 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -734.211805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.211805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.211805 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -206.585 Base-Backbone interact. energy: 0.195 local terms energy: -217.356291 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -49.568 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -685.190339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.190339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190339 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.916 local terms energy: -197.501320 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -632.591610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.591610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.191610 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -140.158 Base-Backbone interact. energy: -1.251 local terms energy: -190.769419 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -23.075 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -610.434957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.434957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.834957 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -126.208 Base-Backbone interact. energy: -1.499 local terms energy: -193.097022 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1008.442455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.442455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.442455 (E_RNA) where: Base-Base interactions energy: -594.391 where: short stacking energy: -276.302 Base-Backbone interact. energy: -0.399 local terms energy: -305.652476 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1005.874805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.874805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.874805 (E_RNA) where: Base-Base interactions energy: -602.327 where: short stacking energy: -290.275 Base-Backbone interact. energy: -0.727 local terms energy: -294.821032 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -968.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.063351 (E_RNA) where: Base-Base interactions energy: -562.669 where: short stacking energy: -266.428 Base-Backbone interact. energy: -0.380 local terms energy: -299.014233 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -81.706 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -907.152583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.152583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.752583 (E_RNA) where: Base-Base interactions energy: -526.771 where: short stacking energy: -241.617 Base-Backbone interact. energy: 1.096 local terms energy: -277.077620 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -69.095 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -799.662029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.662029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.462029 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -206.531 Base-Backbone interact. energy: -0.667 local terms energy: -250.837866 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -795.477801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.477801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.877801 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -214.777 Base-Backbone interact. energy: -0.533 local terms energy: -244.128042 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -733.615892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.615892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.615892 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -182.445 Base-Backbone interact. energy: -0.288 local terms energy: -222.812923 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -40.648 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -710.688485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.688485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288485 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -172.510 Base-Backbone interact. energy: 2.832 local terms energy: -201.262608 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -35.870 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: 194 Temperature: 1.300000 Total energy: -635.061575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.061575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461575 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -145.721 Base-Backbone interact. energy: -1.025 local terms energy: -183.335268 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -635.914116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.914116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514116 (E_RNA) where: Base-Base interactions energy: -348.861 where: short stacking energy: -148.592 Base-Backbone interact. energy: -1.999 local terms energy: -180.654269 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -14.474 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1016.923104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.923104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.723104 (E_RNA) where: Base-Base interactions energy: -619.345 where: short stacking energy: -300.978 Base-Backbone interact. energy: -0.590 local terms energy: -290.788083 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -90.454 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1001.943340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.943340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.943340 (E_RNA) where: Base-Base interactions energy: -606.359 where: short stacking energy: -291.892 Base-Backbone interact. energy: -0.436 local terms energy: -287.148097 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -963.730883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.730883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.530883 (E_RNA) where: Base-Base interactions energy: -579.016 where: short stacking energy: -280.052 Base-Backbone interact. energy: 0.559 local terms energy: -279.074320 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -81.429 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -900.235611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.235611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.035611 (E_RNA) where: Base-Base interactions energy: -523.109 where: short stacking energy: -252.828 Base-Backbone interact. energy: -1.277 local terms energy: -269.649452 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -800.367585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.367585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.367585 (E_RNA) where: Base-Base interactions energy: -455.373 where: short stacking energy: -212.321 Base-Backbone interact. energy: 1.492 local terms energy: -238.485969 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -55.278 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -739.923049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.923049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.923049 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -193.028 Base-Backbone interact. energy: -0.008 local terms energy: -220.246421 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -45.871 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -711.663527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.663527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263527 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -175.050 Base-Backbone interact. energy: 0.494 local terms energy: -213.366059 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -40.117 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -674.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554030 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -156.842 Base-Backbone interact. energy: 0.049 local terms energy: -208.888960 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -34.752 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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -684.650487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.650487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450487 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -149.412 Base-Backbone interact. energy: -2.235 local terms energy: -201.975276 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -29.106 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -620.224089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.224089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224089 (E_RNA) where: Base-Base interactions energy: -334.562 where: short stacking energy: -137.529 Base-Backbone interact. energy: -1.089 local terms energy: -176.573022 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1031.689003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.689003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.689003 (E_RNA) where: Base-Base interactions energy: -626.583 where: short stacking energy: -296.778 Base-Backbone interact. energy: -0.780 local terms energy: -296.325140 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -989.008892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.008892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.008892 (E_RNA) where: Base-Base interactions energy: -573.607 where: short stacking energy: -277.387 Base-Backbone interact. energy: -0.705 local terms energy: -306.696708 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -957.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.183025 (E_RNA) where: Base-Base interactions energy: -560.396 where: short stacking energy: -275.407 Base-Backbone interact. energy: -0.311 local terms energy: -288.475376 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -82.038 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -912.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.084122 (E_RNA) where: Base-Base interactions energy: -551.485 where: short stacking energy: -250.194 Base-Backbone interact. energy: -0.375 local terms energy: -252.224349 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -63.393 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -808.220141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.220141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.220141 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -223.473 Base-Backbone interact. energy: 2.255 local terms energy: -263.774989 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -58.618 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -728.471802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.471802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.071802 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -189.312 Base-Backbone interact. energy: 1.918 local terms energy: -214.711564 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -40.077 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -719.056981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.056981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.856981 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -184.898 Base-Backbone interact. energy: -0.864 local terms energy: -226.497066 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -39.151 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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -699.274409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.274409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874409 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -151.904 Base-Backbone interact. energy: 0.374 local terms energy: -227.661339 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -621.092895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.092895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692895 (E_RNA) where: Base-Base interactions energy: -327.950 where: short stacking energy: -131.960 Base-Backbone interact. energy: 1.960 local terms energy: -190.703144 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -18.521 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -633.291661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.291661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.091661 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.535 local terms energy: -180.226212 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -21.283 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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1027.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.801939 (E_RNA) where: Base-Base interactions energy: -607.517 where: short stacking energy: -291.061 Base-Backbone interact. energy: -1.493 local terms energy: -310.792229 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -86.723 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1005.904078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.904078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.904078 (E_RNA) where: Base-Base interactions energy: -582.420 where: short stacking energy: -293.377 Base-Backbone interact. energy: -0.374 local terms energy: -315.110523 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -89.155 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -936.443924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.443924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.243924 (E_RNA) where: Base-Base interactions energy: -537.190 where: short stacking energy: -252.179 Base-Backbone interact. energy: -0.872 local terms energy: -292.182514 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -77.789 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -904.711696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.711696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.711696 (E_RNA) where: Base-Base interactions energy: -530.108 where: short stacking energy: -249.861 Base-Backbone interact. energy: -1.507 local terms energy: -265.097420 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -68.679 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -783.021989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.021989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.821989 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -215.098 Base-Backbone interact. energy: -0.922 local terms energy: -242.500475 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -774.073422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.073422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.073422 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -211.076 Base-Backbone interact. energy: -0.630 local terms energy: -233.281959 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -50.723 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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -737.400085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.400085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.400085 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -182.434 Base-Backbone interact. energy: 2.178 local terms energy: -229.945928 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -38.556 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: 197 Temperature: 1.250000 Total energy: -677.953216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.953216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.553216 (E_RNA) where: Base-Base interactions energy: -363.243 where: short stacking energy: -160.544 Base-Backbone interact. energy: 1.556 local terms energy: -211.866861 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -630.323082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.323082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323082 (E_RNA) where: Base-Base interactions energy: -344.083 where: short stacking energy: -138.883 Base-Backbone interact. energy: -1.803 local terms energy: -185.437510 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -20.919 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: 197 Temperature: 1.350000 Total energy: -637.404290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.404290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.204290 (E_RNA) where: Base-Base interactions energy: -348.619 where: short stacking energy: -145.465 Base-Backbone interact. energy: -1.106 local terms energy: -181.479227 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -22.663 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1023.348169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.348169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.348169 (E_RNA) where: Base-Base interactions energy: -602.162 where: short stacking energy: -290.673 Base-Backbone interact. energy: -0.291 local terms energy: -312.894917 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -994.611428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.611428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.611428 (E_RNA) where: Base-Base interactions energy: -589.659 where: short stacking energy: -281.963 Base-Backbone interact. energy: -0.220 local terms energy: -296.732288 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -87.987 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -913.179816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.179816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.179816 (E_RNA) where: Base-Base interactions energy: -544.487 where: short stacking energy: -260.742 Base-Backbone interact. energy: -1.050 local terms energy: -259.642299 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -951.332770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.332770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.132770 (E_RNA) where: Base-Base interactions energy: -571.884 where: short stacking energy: -260.103 Base-Backbone interact. energy: 0.322 local terms energy: -273.570585 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -791.294634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.294634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.294634 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -227.125 Base-Backbone interact. energy: -0.354 local terms energy: -247.237975 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -62.126 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -774.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.623204 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -193.602 Base-Backbone interact. energy: 0.924 local terms energy: -232.537344 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -46.275 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -710.228046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.228046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028046 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -164.354 Base-Backbone interact. energy: 2.624 local terms energy: -225.152398 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -41.637 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -673.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491973 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.518 local terms energy: -203.044657 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -40.316 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: 198 Temperature: 1.300000 Total energy: -689.287420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087420 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -166.875 Base-Backbone interact. energy: 1.342 local terms energy: -202.545122 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -34.522 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -631.297958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.297958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.697958 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -153.349 Base-Backbone interact. energy: 2.119 local terms energy: -186.655118 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1024.418864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.418864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.418864 (E_RNA) where: Base-Base interactions energy: -615.242 where: short stacking energy: -292.528 Base-Backbone interact. energy: -0.467 local terms energy: -300.710033 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -86.997 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -984.611082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.611082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.611082 (E_RNA) where: Base-Base interactions energy: -588.155 where: short stacking energy: -283.375 Base-Backbone interact. energy: -2.098 local terms energy: -286.358103 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -85.956 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -928.035414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.035414 (E_RNA) where: Base-Base interactions energy: -551.363 where: short stacking energy: -265.921 Base-Backbone interact. energy: -0.468 local terms energy: -268.204853 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -946.874379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.874379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.674379 (E_RNA) where: Base-Base interactions energy: -575.354 where: short stacking energy: -266.826 Base-Backbone interact. energy: 2.835 local terms energy: -268.155356 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -81.131 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -792.551667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.551667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.551667 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -203.151 Base-Backbone interact. energy: -0.177 local terms energy: -261.118893 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -58.633 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -731.652192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.652192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.652192 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -184.704 Base-Backbone interact. energy: -2.218 local terms energy: -222.008792 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -36.891 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -734.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.194880 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -187.251 Base-Backbone interact. energy: -0.801 local terms energy: -226.267660 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -49.275 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -696.037021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.037021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437021 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -161.888 Base-Backbone interact. energy: -1.107 local terms energy: -218.403978 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -42.829 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: 199 Temperature: 1.300000 Total energy: -643.464520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.464520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.264520 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -157.843 Base-Backbone interact. energy: 0.185 local terms energy: -181.779184 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -38.193 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -619.693401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.693401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693401 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -138.119 Base-Backbone interact. energy: 5.589 local terms energy: -183.154733 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1001.956531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.956531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.956531 (E_RNA) where: Base-Base interactions energy: -591.684 where: short stacking energy: -287.392 Base-Backbone interact. energy: -0.648 local terms energy: -301.624621 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -92.124 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1005.541709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.541709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.341709 (E_RNA) where: Base-Base interactions energy: -597.319 where: short stacking energy: -300.445 Base-Backbone interact. energy: -0.803 local terms energy: -301.220409 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -85.706 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -924.275639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.275639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.875639 (E_RNA) where: Base-Base interactions energy: -545.145 where: short stacking energy: -265.271 Base-Backbone interact. energy: -0.678 local terms energy: -274.052762 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -73.466 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -937.920787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.920787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.720787 (E_RNA) where: Base-Base interactions energy: -561.073 where: short stacking energy: -263.112 Base-Backbone interact. energy: 0.752 local terms energy: -271.400219 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -80.016 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -800.811677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.811677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.411677 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -211.359 Base-Backbone interact. energy: -0.213 local terms energy: -247.603421 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -57.663 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -709.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739193 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -172.540 Base-Backbone interact. energy: 0.746 local terms energy: -214.372791 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -728.454782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.454782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.054782 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.892 local terms energy: -209.200725 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -40.204 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -708.102422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702422 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -171.569 Base-Backbone interact. energy: -2.145 local terms energy: -214.800688 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.453 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: 200 Temperature: 1.300000 Total energy: -634.802366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.802366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402366 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.799 local terms energy: -189.195872 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -29.911 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: 200 Temperature: 1.350000 Total energy: -611.222070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622070 (E_RNA) where: Base-Base interactions energy: -342.013 where: short stacking energy: -133.060 Base-Backbone interact. energy: 1.296 local terms energy: -167.904938 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1008.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.512968 (E_RNA) where: Base-Base interactions energy: -594.729 where: short stacking energy: -279.797 Base-Backbone interact. energy: -0.621 local terms energy: -305.162357 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -85.147 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1004.221625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.221625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.021625 (E_RNA) where: Base-Base interactions energy: -608.403 where: short stacking energy: -284.907 Base-Backbone interact. energy: -0.996 local terms energy: -288.622267 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -88.089 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -932.425021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.425021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.025021 (E_RNA) where: Base-Base interactions energy: -557.059 where: short stacking energy: -278.335 Base-Backbone interact. energy: -0.294 local terms energy: -270.671227 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -924.881731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.881731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.681731 (E_RNA) where: Base-Base interactions energy: -552.424 where: short stacking energy: -260.952 Base-Backbone interact. energy: -1.088 local terms energy: -265.169776 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -781.209066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.209066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.809066 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -215.657 Base-Backbone interact. energy: -1.576 local terms energy: -232.752497 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -56.425 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -741.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.335990 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -180.506 Base-Backbone interact. energy: -0.561 local terms energy: -235.701577 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -46.777 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -720.674346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.674346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.674346 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -175.656 Base-Backbone interact. energy: 0.462 local terms energy: -215.529179 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -39.145 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -730.290440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.290440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090440 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -188.354 Base-Backbone interact. energy: 0.945 local terms energy: -231.051742 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -39.510 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -622.285960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.285960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285960 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -137.140 Base-Backbone interact. energy: 4.852 local terms energy: -182.760412 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -27.622 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -637.754915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.754915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.754915 (E_RNA) where: Base-Base interactions energy: -350.926 where: short stacking energy: -149.544 Base-Backbone interact. energy: -1.300 local terms energy: -177.528838 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1016.794926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.794926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.794926 (E_RNA) where: Base-Base interactions energy: -603.062 where: short stacking energy: -292.164 Base-Backbone interact. energy: -0.671 local terms energy: -305.062003 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -86.239 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -990.583303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.583303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.583303 (E_RNA) where: Base-Base interactions energy: -583.810 where: short stacking energy: -283.014 Base-Backbone interact. energy: -1.340 local terms energy: -297.433669 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -940.680691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.680691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.680691 (E_RNA) where: Base-Base interactions energy: -551.812 where: short stacking energy: -253.409 Base-Backbone interact. energy: -0.359 local terms energy: -280.509675 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -925.525077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.525077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.125077 (E_RNA) where: Base-Base interactions energy: -541.813 where: short stacking energy: -262.781 Base-Backbone interact. energy: -0.966 local terms energy: -278.346272 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -72.636 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -781.374185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.374185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.374185 (E_RNA) where: Base-Base interactions energy: -453.018 where: short stacking energy: -211.889 Base-Backbone interact. energy: -0.460 local terms energy: -219.896607 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -759.300022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.300022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.100022 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -208.543 Base-Backbone interact. energy: 0.333 local terms energy: -238.413796 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -54.397 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -732.330137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.330137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.330137 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -181.471 Base-Backbone interact. energy: -2.316 local terms energy: -228.482692 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -44.714 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -721.223328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.223328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023328 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -201.976 Base-Backbone interact. energy: 0.691 local terms energy: -212.590301 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -637.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580444 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -152.581 Base-Backbone interact. energy: 1.075 local terms energy: -185.800257 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -26.531 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -601.536510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336510 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -125.197 Base-Backbone interact. energy: 0.157 local terms energy: -192.752559 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -12.652 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1014.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.485766 (E_RNA) where: Base-Base interactions energy: -610.913 where: short stacking energy: -293.174 Base-Backbone interact. energy: -0.476 local terms energy: -295.096788 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1005.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.335057 (E_RNA) where: Base-Base interactions energy: -597.850 where: short stacking energy: -293.654 Base-Backbone interact. energy: -0.407 local terms energy: -301.078619 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -932.978784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.978784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.778784 (E_RNA) where: Base-Base interactions energy: -556.772 where: short stacking energy: -255.474 Base-Backbone interact. energy: 0.285 local terms energy: -270.291410 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -75.020 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -944.811742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.811742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.811742 (E_RNA) where: Base-Base interactions energy: -551.989 where: short stacking energy: -266.381 Base-Backbone interact. energy: -0.263 local terms energy: -284.559441 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -78.963 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -773.851462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.851462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.251462 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -205.438 Base-Backbone interact. energy: -0.116 local terms energy: -242.399643 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -56.504 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -749.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.132799 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -195.637 Base-Backbone interact. energy: -1.623 local terms energy: -230.223404 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -44.788 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -736.934080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.934080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.534080 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -173.817 Base-Backbone interact. energy: 2.203 local terms energy: -220.077642 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -41.618 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -714.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768447 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -185.161 Base-Backbone interact. energy: 1.918 local terms energy: -213.232500 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -638.002405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.002405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.002405 (E_RNA) where: Base-Base interactions energy: -337.362 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.514 local terms energy: -192.126552 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -23.303 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -605.851336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651336 (E_RNA) where: Base-Base interactions energy: -324.853 where: short stacking energy: -131.415 Base-Backbone interact. energy: 1.607 local terms energy: -176.405197 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1013.255851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.255851 (E_RNA) where: Base-Base interactions energy: -608.634 where: short stacking energy: -288.514 Base-Backbone interact. energy: -1.129 local terms energy: -295.492546 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -88.070 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1007.645027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.645027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.645027 (E_RNA) where: Base-Base interactions energy: -599.087 where: short stacking energy: -292.741 Base-Backbone interact. energy: -0.483 local terms energy: -300.075107 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -87.246 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -979.995450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.995450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.995450 (E_RNA) where: Base-Base interactions energy: -579.647 where: short stacking energy: -279.596 Base-Backbone interact. energy: -0.550 local terms energy: -291.798359 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -910.061553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.061553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.661553 (E_RNA) where: Base-Base interactions energy: -541.097 where: short stacking energy: -248.547 Base-Backbone interact. energy: 1.777 local terms energy: -266.341677 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -71.183 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -797.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.385944 (E_RNA) where: Base-Base interactions energy: -455.311 where: short stacking energy: -208.233 Base-Backbone interact. energy: -1.443 local terms energy: -234.632271 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -762.261823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.261823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.061823 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -202.894 Base-Backbone interact. energy: 2.668 local terms energy: -237.124139 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -57.741 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -752.004169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.004169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.804169 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -201.429 Base-Backbone interact. energy: -0.563 local terms energy: -198.754513 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.731 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -690.343089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.343089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143089 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.872 local terms energy: -218.265433 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -41.225 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -654.395063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.395063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195063 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -162.974 Base-Backbone interact. energy: -2.337 local terms energy: -202.786460 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -37.165 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -636.478422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.478422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.478422 (E_RNA) where: Base-Base interactions energy: -350.057 where: short stacking energy: -153.003 Base-Backbone interact. energy: 0.323 local terms energy: -178.744494 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1026.215211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.215211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.215211 (E_RNA) where: Base-Base interactions energy: -606.608 where: short stacking energy: -286.890 Base-Backbone interact. energy: -2.477 local terms energy: -309.130666 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -88.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -996.122515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.122515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.922515 (E_RNA) where: Base-Base interactions energy: -597.758 where: short stacking energy: -286.420 Base-Backbone interact. energy: 1.032 local terms energy: -293.196468 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -86.808 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -980.611479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.611479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.411479 (E_RNA) where: Base-Base interactions energy: -577.867 where: short stacking energy: -279.976 Base-Backbone interact. energy: -0.953 local terms energy: -295.591507 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -86.360 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -895.625155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.625155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.425155 (E_RNA) where: Base-Base interactions energy: -516.480 where: short stacking energy: -243.563 Base-Backbone interact. energy: -0.914 local terms energy: -272.031261 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -784.396658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.396658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.396658 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -218.989 Base-Backbone interact. energy: -0.033 local terms energy: -234.861827 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -64.249 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -747.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.686270 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -207.868 Base-Backbone interact. energy: -0.341 local terms energy: -217.965678 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -47.361 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -737.569820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.569820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.569820 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.881 local terms energy: -224.402757 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -52.068 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: 205 Temperature: 1.250000 Total energy: -690.766504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766504 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -169.345 Base-Backbone interact. energy: -1.619 local terms energy: -202.766211 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -716.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.536523 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -191.345 Base-Backbone interact. energy: -0.846 local terms energy: -215.735591 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -44.806 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: 205 Temperature: 1.350000 Total energy: -647.335727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.335727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735727 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.969 local terms energy: -202.814786 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1035.071947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.071947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.471947 (E_RNA) where: Base-Base interactions energy: -619.337 where: short stacking energy: -302.218 Base-Backbone interact. energy: -0.670 local terms energy: -312.465018 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -90.415 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -998.266518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.266518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.266518 (E_RNA) where: Base-Base interactions energy: -590.268 where: short stacking energy: -281.623 Base-Backbone interact. energy: -0.998 local terms energy: -299.000844 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -89.213 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -978.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.830729 (E_RNA) where: Base-Base interactions energy: -582.346 where: short stacking energy: -277.976 Base-Backbone interact. energy: -0.063 local terms energy: -289.421125 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -86.647 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -921.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.261306 (E_RNA) where: Base-Base interactions energy: -542.173 where: short stacking energy: -254.541 Base-Backbone interact. energy: -1.361 local terms energy: -271.727303 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -810.128975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.128975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.928975 (E_RNA) where: Base-Base interactions energy: -456.161 where: short stacking energy: -216.742 Base-Backbone interact. energy: 1.213 local terms energy: -248.980406 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -741.180952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.180952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.780952 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -206.735 Base-Backbone interact. energy: -0.806 local terms energy: -226.102425 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -52.780 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -700.354328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.354328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354328 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -170.067 Base-Backbone interact. energy: 0.039 local terms energy: -220.237816 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -33.541 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -678.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.182621 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -158.340 Base-Backbone interact. energy: 1.168 local terms energy: -209.691494 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -629.426258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.426258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.226258 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -139.927 Base-Backbone interact. energy: 1.290 local terms energy: -192.556664 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -23.690 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: 206 Temperature: 1.350000 Total energy: -681.897749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.897749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697749 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -177.274 Base-Backbone interact. energy: 0.499 local terms energy: -202.719730 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1018.941879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.941879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.941879 (E_RNA) where: Base-Base interactions energy: -602.164 where: short stacking energy: -285.586 Base-Backbone interact. energy: -0.622 local terms energy: -308.156032 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -997.052109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.052109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.652109 (E_RNA) where: Base-Base interactions energy: -597.934 where: short stacking energy: -277.152 Base-Backbone interact. energy: -2.183 local terms energy: -292.535467 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -83.828 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -963.002236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.602236 (E_RNA) where: Base-Base interactions energy: -581.699 where: short stacking energy: -275.095 Base-Backbone interact. energy: -1.509 local terms energy: -275.394956 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -912.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.198125 (E_RNA) where: Base-Base interactions energy: -529.232 where: short stacking energy: -254.263 Base-Backbone interact. energy: -1.305 local terms energy: -275.660479 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -773.517252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.517252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.517252 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -202.284 Base-Backbone interact. energy: -0.778 local terms energy: -242.084640 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -47.967 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -771.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.470196 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -185.365 Base-Backbone interact. energy: -1.512 local terms energy: -245.973951 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -52.185 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -704.121843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.121843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121843 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -181.632 Base-Backbone interact. energy: 2.342 local terms energy: -221.362590 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -47.645 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -693.355110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.355110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755110 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -168.399 Base-Backbone interact. energy: -1.560 local terms energy: -225.203406 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -39.743 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -697.022128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.022128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822128 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -168.985 Base-Backbone interact. energy: 2.570 local terms energy: -211.359480 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -47.674 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: 207 Temperature: 1.350000 Total energy: -662.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.015059 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -164.659 Base-Backbone interact. energy: -1.517 local terms energy: -197.638959 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1015.444153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.444153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.444153 (E_RNA) where: Base-Base interactions energy: -598.854 where: short stacking energy: -285.086 Base-Backbone interact. energy: -0.338 local terms energy: -308.252475 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -85.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -998.547569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.547569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.347569 (E_RNA) where: Base-Base interactions energy: -596.850 where: short stacking energy: -289.000 Base-Backbone interact. energy: -0.065 local terms energy: -295.432334 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -84.715 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -963.401225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.401225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.401225 (E_RNA) where: Base-Base interactions energy: -569.831 where: short stacking energy: -273.105 Base-Backbone interact. energy: -0.395 local terms energy: -285.175199 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -900.836530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.836530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.836530 (E_RNA) where: Base-Base interactions energy: -529.022 where: short stacking energy: -229.775 Base-Backbone interact. energy: -2.865 local terms energy: -260.949833 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -777.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.299500 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -210.680 Base-Backbone interact. energy: -1.149 local terms energy: -223.234889 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -782.415206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.415206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.415206 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -200.952 Base-Backbone interact. energy: -2.508 local terms energy: -231.141413 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -52.629 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -715.896525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.896525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696525 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -190.464 Base-Backbone interact. energy: -1.825 local terms energy: -206.852971 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -48.025 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -672.653276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.653276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053276 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.662 local terms energy: -197.588053 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -38.402 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -667.284725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084725 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -159.841 Base-Backbone interact. energy: -1.502 local terms energy: -193.119475 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -36.040 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -690.385224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.385224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785224 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -181.173 Base-Backbone interact. energy: 0.385 local terms energy: -183.516346 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1005.395196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.395196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.395196 (E_RNA) where: Base-Base interactions energy: -598.094 where: short stacking energy: -289.010 Base-Backbone interact. energy: -0.412 local terms energy: -298.889712 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1012.962271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.962271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.562271 (E_RNA) where: Base-Base interactions energy: -588.101 where: short stacking energy: -280.896 Base-Backbone interact. energy: -0.141 local terms energy: -320.320641 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -89.716 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -957.649663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.649663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.649663 (E_RNA) where: Base-Base interactions energy: -573.952 where: short stacking energy: -268.381 Base-Backbone interact. energy: -1.119 local terms energy: -274.579177 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -911.567441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.567441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.567441 (E_RNA) where: Base-Base interactions energy: -542.043 where: short stacking energy: -263.698 Base-Backbone interact. energy: 0.137 local terms energy: -261.661183 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -805.938015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.938015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.738015 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -212.925 Base-Backbone interact. energy: -0.269 local terms energy: -250.605510 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -789.380445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.380445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.180445 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -204.460 Base-Backbone interact. energy: 0.681 local terms energy: -253.485730 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -54.091 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -710.428383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.428383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.028383 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -179.074 Base-Backbone interact. energy: 2.452 local terms energy: -220.358616 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -40.041 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -693.470444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.470444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270444 (E_RNA) where: Base-Base interactions energy: -361.458 where: short stacking energy: -170.618 Base-Backbone interact. energy: 1.000 local terms energy: -226.812528 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -40.264 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -661.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463051 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -163.081 Base-Backbone interact. energy: 3.515 local terms energy: -187.755746 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -31.406 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -650.296154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.296154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.096154 (E_RNA) where: Base-Base interactions energy: -355.258 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.969 local terms energy: -187.869504 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -33.830 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: 210 Temperature: 0.900000 Total energy: -1030.652169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.652169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.652169 (E_RNA) where: Base-Base interactions energy: -610.723 where: short stacking energy: -296.248 Base-Backbone interact. energy: 0.047 local terms energy: -311.975864 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1001.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.592929 (E_RNA) where: Base-Base interactions energy: -583.364 where: short stacking energy: -283.411 Base-Backbone interact. energy: -1.534 local terms energy: -308.694693 where: bonds (distance) C4'-P energy: -59.303 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -980.662448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.662448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.662448 (E_RNA) where: Base-Base interactions energy: -588.921 where: short stacking energy: -272.887 Base-Backbone interact. energy: -1.054 local terms energy: -282.687441 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -78.995 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -903.165973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.165973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.765973 (E_RNA) where: Base-Base interactions energy: -521.851 where: short stacking energy: -247.599 Base-Backbone interact. energy: -0.321 local terms energy: -276.593371 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -68.012 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -804.400322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.400322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.400322 (E_RNA) where: Base-Base interactions energy: -455.093 where: short stacking energy: -224.469 Base-Backbone interact. energy: 5.372 local terms energy: -246.678815 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -57.440 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -767.397016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.397016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997016 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -195.730 Base-Backbone interact. energy: -1.665 local terms energy: -250.340753 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -55.397 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: 210 Temperature: 1.200000 Total energy: -725.699636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.699636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.699636 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -200.481 Base-Backbone interact. energy: 1.654 local terms energy: -214.161578 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -49.952 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -702.125633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.125633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925633 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -171.675 Base-Backbone interact. energy: 2.133 local terms energy: -213.486689 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -38.332 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -676.141948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.141948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941948 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -163.126 Base-Backbone interact. energy: -1.309 local terms energy: -206.528809 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -29.323 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -628.396473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.396473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996473 (E_RNA) where: Base-Base interactions energy: -332.834 where: short stacking energy: -139.797 Base-Backbone interact. energy: 0.524 local terms energy: -191.686319 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1019.145630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.145630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.745630 (E_RNA) where: Base-Base interactions energy: -601.603 where: short stacking energy: -284.404 Base-Backbone interact. energy: -1.041 local terms energy: -312.101038 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -87.143 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -992.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.591362 (E_RNA) where: Base-Base interactions energy: -604.697 where: short stacking energy: -286.079 Base-Backbone interact. energy: -1.792 local terms energy: -280.103017 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -85.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -977.559757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.559757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.159757 (E_RNA) where: Base-Base interactions energy: -579.256 where: short stacking energy: -271.637 Base-Backbone interact. energy: -2.209 local terms energy: -291.695411 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -899.089011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.089011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.889011 (E_RNA) where: Base-Base interactions energy: -528.406 where: short stacking energy: -255.026 Base-Backbone interact. energy: -0.394 local terms energy: -264.089584 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -783.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.726014 (E_RNA) where: Base-Base interactions energy: -458.076 where: short stacking energy: -213.393 Base-Backbone interact. energy: -1.251 local terms energy: -218.399257 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -744.018023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.018023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.418023 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -190.849 Base-Backbone interact. energy: 4.704 local terms energy: -242.116704 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -702.361834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.361834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161834 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -185.227 Base-Backbone interact. energy: 0.920 local terms energy: -203.354634 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -38.707 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -687.324510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.324510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324510 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -164.740 Base-Backbone interact. energy: -2.166 local terms energy: -213.520399 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -29.522 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -659.200871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.200871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.200871 (E_RNA) where: Base-Base interactions energy: -354.668 where: short stacking energy: -156.641 Base-Backbone interact. energy: -1.922 local terms energy: -194.610732 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -30.231 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -637.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945490 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -136.248 Base-Backbone interact. energy: -2.002 local terms energy: -193.841251 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1028.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.308003 (E_RNA) where: Base-Base interactions energy: -612.941 where: short stacking energy: -291.600 Base-Backbone interact. energy: 0.097 local terms energy: -307.463970 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -70.024 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -88.462 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -997.112360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.112360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.112360 (E_RNA) where: Base-Base interactions energy: -588.958 where: short stacking energy: -275.611 Base-Backbone interact. energy: -0.640 local terms energy: -299.513647 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -984.831532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.831532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.831532 (E_RNA) where: Base-Base interactions energy: -578.749 where: short stacking energy: -266.224 Base-Backbone interact. energy: -0.282 local terms energy: -297.800273 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -80.773 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -899.234392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.234392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.034392 (E_RNA) where: Base-Base interactions energy: -533.835 where: short stacking energy: -243.914 Base-Backbone interact. energy: -0.411 local terms energy: -258.787951 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -805.052936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.052936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.052936 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -223.539 Base-Backbone interact. energy: -0.660 local terms energy: -237.175499 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -51.168 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -756.156229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.156229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.756229 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -212.560 Base-Backbone interact. energy: 2.589 local terms energy: -211.505752 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -53.727 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -728.117982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.117982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717982 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -187.895 Base-Backbone interact. energy: -1.022 local terms energy: -215.863275 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.246 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -681.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365575 (E_RNA) where: Base-Base interactions energy: -379.794 where: short stacking energy: -178.267 Base-Backbone interact. energy: -1.701 local terms energy: -193.870604 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -661.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.603230 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.836 local terms energy: -183.931014 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -29.053 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -658.478668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.478668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478668 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -164.197 Base-Backbone interact. energy: 0.712 local terms energy: -179.779417 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1024.858743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.858743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.858743 (E_RNA) where: Base-Base interactions energy: -610.996 where: short stacking energy: -295.265 Base-Backbone interact. energy: -1.438 local terms energy: -304.425180 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -993.587733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.587733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.387733 (E_RNA) where: Base-Base interactions energy: -572.567 where: short stacking energy: -282.502 Base-Backbone interact. energy: -0.542 local terms energy: -314.278626 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -978.858941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.858941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.858941 (E_RNA) where: Base-Base interactions energy: -571.957 where: short stacking energy: -263.380 Base-Backbone interact. energy: -0.684 local terms energy: -298.217528 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -86.083 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -892.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.684130 (E_RNA) where: Base-Base interactions energy: -528.730 where: short stacking energy: -242.757 Base-Backbone interact. energy: 2.665 local terms energy: -260.619085 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -820.725435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.725435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.525435 (E_RNA) where: Base-Base interactions energy: -471.960 where: short stacking energy: -238.871 Base-Backbone interact. energy: 2.738 local terms energy: -245.303065 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -731.673752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.673752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.473752 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -200.108 Base-Backbone interact. energy: 0.931 local terms energy: -219.059985 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.305 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -726.534361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.534361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134361 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -193.309 Base-Backbone interact. energy: -0.808 local terms energy: -206.794821 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -52.419 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -715.427081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.427081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.427081 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -194.049 Base-Backbone interact. energy: 0.093 local terms energy: -227.312547 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -648.403028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.403028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003028 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.282 local terms energy: -188.200540 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -30.281 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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -633.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441689 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -155.783 Base-Backbone interact. energy: -1.182 local terms energy: -175.448909 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1021.866207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.866207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.666207 (E_RNA) where: Base-Base interactions energy: -611.511 where: short stacking energy: -299.284 Base-Backbone interact. energy: 0.081 local terms energy: -304.235928 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -988.055652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.055652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.055652 (E_RNA) where: Base-Base interactions energy: -587.782 where: short stacking energy: -269.692 Base-Backbone interact. energy: -0.015 local terms energy: -292.259472 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -985.539874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.939874 (E_RNA) where: Base-Base interactions energy: -593.038 where: short stacking energy: -283.196 Base-Backbone interact. energy: -0.498 local terms energy: -289.403097 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -82.742 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -838.245577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.245577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.245577 (E_RNA) where: Base-Base interactions energy: -467.340 where: short stacking energy: -214.314 Base-Backbone interact. energy: -0.807 local terms energy: -262.097984 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -56.600 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -785.426567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.426567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.226567 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -213.251 Base-Backbone interact. energy: -0.763 local terms energy: -237.425329 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -747.770085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.770085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.370085 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -188.508 Base-Backbone interact. energy: -1.508 local terms energy: -216.171071 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -44.744 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -749.688013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.688013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.488013 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -186.253 Base-Backbone interact. energy: -1.143 local terms energy: -233.631041 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -42.455 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -687.777259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.777259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577259 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -177.454 Base-Backbone interact. energy: -2.125 local terms energy: -204.825475 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -31.517 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -654.000238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.000238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000238 (E_RNA) where: Base-Base interactions energy: -361.033 where: short stacking energy: -153.178 Base-Backbone interact. energy: 0.360 local terms energy: -185.327526 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -23.482 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -644.026346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.026346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.826346 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -155.408 Base-Backbone interact. energy: 0.735 local terms energy: -182.591733 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1029.332498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.332498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.332498 (E_RNA) where: Base-Base interactions energy: -623.521 where: short stacking energy: -300.080 Base-Backbone interact. energy: -0.794 local terms energy: -297.017064 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -70.890 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -86.355 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -989.905219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.905219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.105219 (E_RNA) where: Base-Base interactions energy: -590.127 where: short stacking energy: -277.981 Base-Backbone interact. energy: 0.420 local terms energy: -299.397692 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -85.824 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: 215 Temperature: 1.000000 Total energy: -984.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.581762 (E_RNA) where: Base-Base interactions energy: -589.241 where: short stacking energy: -292.411 Base-Backbone interact. energy: -0.430 local terms energy: -290.910212 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -807.862774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.862774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.662774 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -207.212 Base-Backbone interact. energy: -1.070 local terms energy: -260.776936 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -833.839175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.839175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.839175 (E_RNA) where: Base-Base interactions energy: -469.123 where: short stacking energy: -213.033 Base-Backbone interact. energy: -1.358 local terms energy: -255.358264 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -59.186 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -736.144864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.144864 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -195.395 Base-Backbone interact. energy: 0.927 local terms energy: -210.155018 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -55.024 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -739.318992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.318992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.718992 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -207.181 Base-Backbone interact. energy: -0.293 local terms energy: -223.567836 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -695.826527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.826527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.626527 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -167.938 Base-Backbone interact. energy: 0.491 local terms energy: -202.872719 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -673.344131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.344131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944131 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -145.970 Base-Backbone interact. energy: -1.017 local terms energy: -205.807239 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -27.533 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -624.347156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.347156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347156 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.706 local terms energy: -175.215637 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1008.606928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.606928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.606928 (E_RNA) where: Base-Base interactions energy: -614.378 where: short stacking energy: -291.954 Base-Backbone interact. energy: -1.506 local terms energy: -284.722857 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -987.917276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.917276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.717276 (E_RNA) where: Base-Base interactions energy: -582.663 where: short stacking energy: -287.134 Base-Backbone interact. energy: -0.953 local terms energy: -298.101297 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -87.598 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -986.605586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.605586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.605586 (E_RNA) where: Base-Base interactions energy: -588.342 where: short stacking energy: -285.582 Base-Backbone interact. energy: -2.066 local terms energy: -288.197482 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -89.446 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -832.618488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.618488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.418488 (E_RNA) where: Base-Base interactions energy: -467.117 where: short stacking energy: -244.447 Base-Backbone interact. energy: -1.496 local terms energy: -257.805720 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -812.941199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.941199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.741199 (E_RNA) where: Base-Base interactions energy: -451.432 where: short stacking energy: -213.451 Base-Backbone interact. energy: -2.014 local terms energy: -253.295130 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -750.425010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.425010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.225010 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.453 local terms energy: -206.976519 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -51.302 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -719.517006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.517006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.717006 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -191.410 Base-Backbone interact. energy: 2.024 local terms energy: -204.451892 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -47.324 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -693.792677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.792677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792677 (E_RNA) where: Base-Base interactions energy: -383.342 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.752 local terms energy: -201.698248 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -683.923914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.923914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523914 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -181.553 Base-Backbone interact. energy: 3.301 local terms energy: -220.914077 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -42.941 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -659.690237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.690237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690237 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.002 local terms energy: -188.484167 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1012.022871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.022871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.822871 (E_RNA) where: Base-Base interactions energy: -602.297 where: short stacking energy: -290.373 Base-Backbone interact. energy: -1.820 local terms energy: -301.705179 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1023.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.077203 (E_RNA) where: Base-Base interactions energy: -620.080 where: short stacking energy: -303.611 Base-Backbone interact. energy: -2.083 local terms energy: -292.913834 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -88.352 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -980.168620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.168620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.968620 (E_RNA) where: Base-Base interactions energy: -585.184 where: short stacking energy: -278.743 Base-Backbone interact. energy: -0.227 local terms energy: -288.556876 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -88.081 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -851.608824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.608824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.608824 (E_RNA) where: Base-Base interactions energy: -490.803 where: short stacking energy: -240.749 Base-Backbone interact. energy: -0.801 local terms energy: -252.004842 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -59.060 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -802.096440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.096440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.896440 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -226.390 Base-Backbone interact. energy: 1.044 local terms energy: -257.147942 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -744.087210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.087210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.887210 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -199.220 Base-Backbone interact. energy: -1.013 local terms energy: -214.816253 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -49.708 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -730.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476096 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -181.928 Base-Backbone interact. energy: -0.969 local terms energy: -229.738514 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -47.515 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -710.309374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.309374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309374 (E_RNA) where: Base-Base interactions energy: -386.363 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.447 local terms energy: -215.499869 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -667.560905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.560905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360905 (E_RNA) where: Base-Base interactions energy: -352.140 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.293 local terms energy: -208.928128 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -34.075 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -652.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.864155 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -152.880 Base-Backbone interact. energy: 1.456 local terms energy: -201.988842 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -27.594 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: 218 Temperature: 0.900000 Total energy: -1009.000779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.000779 (E_RNA) where: Base-Base interactions energy: -597.036 where: short stacking energy: -290.876 Base-Backbone interact. energy: -0.213 local terms energy: -303.751948 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -985.830624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.830624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.430624 (E_RNA) where: Base-Base interactions energy: -586.602 where: short stacking energy: -272.977 Base-Backbone interact. energy: -0.788 local terms energy: -294.040699 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -967.094253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.094253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.094253 (E_RNA) where: Base-Base interactions energy: -580.042 where: short stacking energy: -261.090 Base-Backbone interact. energy: -0.167 local terms energy: -278.885219 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -844.044962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.044962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.044962 (E_RNA) where: Base-Base interactions energy: -488.905 where: short stacking energy: -223.201 Base-Backbone interact. energy: -2.307 local terms energy: -244.832289 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -56.335 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -775.352553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.352553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.352553 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -186.641 Base-Backbone interact. energy: -0.064 local terms energy: -248.635253 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -49.933 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -718.180444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.180444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780444 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -185.852 Base-Backbone interact. energy: -1.018 local terms energy: -212.691125 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -39.359 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -701.139559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.139559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939559 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -180.746 Base-Backbone interact. energy: -0.286 local terms energy: -211.461805 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -30.737 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -736.076043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.076043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.876043 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -188.341 Base-Backbone interact. energy: -1.004 local terms energy: -217.032214 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -40.971 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -695.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210010 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.243 local terms energy: -215.597455 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -43.519 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -609.173416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.173416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.373416 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -145.734 Base-Backbone interact. energy: 2.159 local terms energy: -188.604584 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -18.993 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1018.525433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.525433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.525433 (E_RNA) where: Base-Base interactions energy: -603.880 where: short stacking energy: -287.085 Base-Backbone interact. energy: -1.126 local terms energy: -305.519019 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -88.168 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -997.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.803071 (E_RNA) where: Base-Base interactions energy: -590.522 where: short stacking energy: -273.950 Base-Backbone interact. energy: -0.317 local terms energy: -299.964346 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -964.198343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.198343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.198343 (E_RNA) where: Base-Base interactions energy: -575.286 where: short stacking energy: -273.476 Base-Backbone interact. energy: -0.594 local terms energy: -280.318912 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -86.314 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -839.185506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.185506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.985506 (E_RNA) where: Base-Base interactions energy: -480.543 where: short stacking energy: -239.656 Base-Backbone interact. energy: -1.150 local terms energy: -251.292567 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -790.125950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.125950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.925950 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -195.607 Base-Backbone interact. energy: 0.959 local terms energy: -246.720773 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -729.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.550176 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -185.284 Base-Backbone interact. energy: 0.813 local terms energy: -222.460163 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -711.528650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.528650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528650 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -191.264 Base-Backbone interact. energy: -0.669 local terms energy: -206.340842 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -45.253 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -728.309034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.309034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.709034 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -200.836 Base-Backbone interact. energy: -1.677 local terms energy: -217.753927 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -40.404 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -702.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856131 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.541 local terms energy: -204.915556 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -39.253 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: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -638.471084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.471084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471084 (E_RNA) where: Base-Base interactions energy: -351.159 where: short stacking energy: -139.877 Base-Backbone interact. energy: 5.178 local terms energy: -184.490161 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1019.768068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.568068 (E_RNA) where: Base-Base interactions energy: -613.252 where: short stacking energy: -290.602 Base-Backbone interact. energy: -1.817 local terms energy: -298.499543 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1019.035431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.035431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.835431 (E_RNA) where: Base-Base interactions energy: -600.102 where: short stacking energy: -285.861 Base-Backbone interact. energy: -1.073 local terms energy: -311.661030 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -91.308 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -977.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.308539 (E_RNA) where: Base-Base interactions energy: -583.351 where: short stacking energy: -276.499 Base-Backbone interact. energy: -2.021 local terms energy: -283.936062 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -852.011832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.011832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.011832 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -228.722 Base-Backbone interact. energy: -0.331 local terms energy: -242.221418 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -63.478 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -776.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.875643 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -214.303 Base-Backbone interact. energy: 0.447 local terms energy: -235.301869 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -735.166942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.166942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.766942 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -190.623 Base-Backbone interact. energy: -0.720 local terms energy: -219.895781 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -47.318 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: 220 Temperature: 1.200000 Total energy: -724.843210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.843210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.643210 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -182.005 Base-Backbone interact. energy: -0.702 local terms energy: -220.900134 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -50.663 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -694.067838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.067838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267838 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -183.274 Base-Backbone interact. energy: -0.415 local terms energy: -208.850918 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -36.568 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -676.616423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.616423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616423 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.286 local terms energy: -196.200457 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -35.779 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -619.593717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.593717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.393717 (E_RNA) where: Base-Base interactions energy: -329.575 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.694 local terms energy: -183.125139 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -17.524 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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1010.562135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.562135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.562135 (E_RNA) where: Base-Base interactions energy: -593.412 where: short stacking energy: -259.514 Base-Backbone interact. energy: 0.987 local terms energy: -310.137278 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -82.193 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1005.912124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.712124 (E_RNA) where: Base-Base interactions energy: -598.926 where: short stacking energy: -292.671 Base-Backbone interact. energy: -1.025 local terms energy: -299.761815 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -90.483 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -960.800093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.800093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.600093 (E_RNA) where: Base-Base interactions energy: -572.790 where: short stacking energy: -271.743 Base-Backbone interact. energy: -0.548 local terms energy: -281.261336 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -81.514 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -851.548289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.548289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.548289 (E_RNA) where: Base-Base interactions energy: -484.915 where: short stacking energy: -230.891 Base-Backbone interact. energy: 0.315 local terms energy: -258.947877 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -760.770763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.770763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.770763 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -198.910 Base-Backbone interact. energy: -2.169 local terms energy: -231.754791 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -56.589 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -739.317669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.317669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.517669 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -208.568 Base-Backbone interact. energy: -0.883 local terms energy: -221.584272 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -731.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.548764 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -193.705 Base-Backbone interact. energy: -0.677 local terms energy: -215.235588 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -47.465 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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -676.813557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.813557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413557 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -157.543 Base-Backbone interact. energy: 2.137 local terms energy: -221.657247 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -38.732 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -673.103414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.103414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.903414 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.160 local terms energy: -200.677497 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -36.806 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -617.864018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.864018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864018 (E_RNA) where: Base-Base interactions energy: -343.208 where: short stacking energy: -141.326 Base-Backbone interact. energy: 0.147 local terms energy: -175.802918 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1013.299562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.299562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.299562 (E_RNA) where: Base-Base interactions energy: -605.967 where: short stacking energy: -289.617 Base-Backbone interact. energy: -0.867 local terms energy: -298.464752 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -983.607202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.607202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.607202 (E_RNA) where: Base-Base interactions energy: -574.298 where: short stacking energy: -264.765 Base-Backbone interact. energy: -1.787 local terms energy: -299.521897 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -947.430003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.430003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.230003 (E_RNA) where: Base-Base interactions energy: -564.149 where: short stacking energy: -253.728 Base-Backbone interact. energy: -1.426 local terms energy: -275.654310 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -865.926698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.926698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.926699 (E_RNA) where: Base-Base interactions energy: -512.894 where: short stacking energy: -251.416 Base-Backbone interact. energy: -0.352 local terms energy: -244.680119 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -64.277 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -758.800033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.800033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.800033 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -208.038 Base-Backbone interact. energy: 0.232 local terms energy: -233.722244 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -779.738137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.738137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.738137 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -208.388 Base-Backbone interact. energy: 0.521 local terms energy: -245.352177 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -731.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.374260 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -172.775 Base-Backbone interact. energy: 4.104 local terms energy: -234.019596 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -50.806 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -696.546116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.546116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346116 (E_RNA) where: Base-Base interactions energy: -373.940 where: short stacking energy: -158.094 Base-Backbone interact. energy: 1.194 local terms energy: -217.599821 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -34.502 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -646.127679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.127679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127679 (E_RNA) where: Base-Base interactions energy: -336.722 where: short stacking energy: -162.591 Base-Backbone interact. energy: 1.061 local terms energy: -202.466586 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -27.854 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -648.535438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.535438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335438 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.210 local terms energy: -184.570172 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -31.651 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: 223 Temperature: 0.900000 Total energy: -1029.396231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.396231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.396231 (E_RNA) where: Base-Base interactions energy: -611.620 where: short stacking energy: -293.629 Base-Backbone interact. energy: -1.381 local terms energy: -308.395549 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -90.364 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -995.075570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.075570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.075570 (E_RNA) where: Base-Base interactions energy: -602.968 where: short stacking energy: -269.009 Base-Backbone interact. energy: -0.258 local terms energy: -283.849955 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -976.160700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.160700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.160700 (E_RNA) where: Base-Base interactions energy: -582.885 where: short stacking energy: -268.703 Base-Backbone interact. energy: -1.296 local terms energy: -283.979191 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -81.003 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -843.897629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.897629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.697629 (E_RNA) where: Base-Base interactions energy: -485.327 where: short stacking energy: -231.699 Base-Backbone interact. energy: 0.782 local terms energy: -253.152438 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -763.201699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.201699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.201699 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -191.767 Base-Backbone interact. energy: -0.727 local terms energy: -251.537692 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -57.235 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -717.876981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.876981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.676981 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.865 local terms energy: -221.487065 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -33.080 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: 223 Temperature: 1.200000 Total energy: -747.480277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.480277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.880277 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -192.155 Base-Backbone interact. energy: 0.826 local terms energy: -223.882476 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -711.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271150 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -176.017 Base-Backbone interact. energy: 0.206 local terms energy: -224.142895 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -39.502 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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -645.371276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.371276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971276 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -157.769 Base-Backbone interact. energy: -1.882 local terms energy: -167.342090 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -18.271 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -664.963465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.963465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763465 (E_RNA) where: Base-Base interactions energy: -344.402 where: short stacking energy: -140.774 Base-Backbone interact. energy: 0.799 local terms energy: -215.160643 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -37.176 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: 224 Temperature: 0.900000 Total energy: -1032.876810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.876810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.876810 (E_RNA) where: Base-Base interactions energy: -620.526 where: short stacking energy: -290.033 Base-Backbone interact. energy: -0.481 local terms energy: -303.870622 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -994.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.158463 (E_RNA) where: Base-Base interactions energy: -597.748 where: short stacking energy: -272.675 Base-Backbone interact. energy: -1.195 local terms energy: -287.215556 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -978.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.108996 (E_RNA) where: Base-Base interactions energy: -578.309 where: short stacking energy: -262.033 Base-Backbone interact. energy: -0.372 local terms energy: -291.428437 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -82.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -841.017817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.017817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.617817 (E_RNA) where: Base-Base interactions energy: -498.383 where: short stacking energy: -235.431 Base-Backbone interact. energy: 0.608 local terms energy: -238.842854 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -61.770 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -771.366174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.366174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.766174 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -218.900 Base-Backbone interact. energy: -1.496 local terms energy: -245.707357 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -60.961 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -747.864071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.864071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.864071 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -184.359 Base-Backbone interact. energy: -0.830 local terms energy: -220.377408 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.503 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -742.149498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.149498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.949498 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -181.423 Base-Backbone interact. energy: -1.476 local terms energy: -223.137720 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -38.129 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -705.129343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.129343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329343 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -176.402 Base-Backbone interact. energy: -1.015 local terms energy: -220.017942 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -48.604 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -673.556500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.556500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356500 (E_RNA) where: Base-Base interactions energy: -361.367 where: short stacking energy: -150.253 Base-Backbone interact. energy: -1.306 local terms energy: -204.683153 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -38.820 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -627.677231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.677231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477231 (E_RNA) where: Base-Base interactions energy: -327.101 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.583 local terms energy: -193.793369 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -30.074 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: 225 Temperature: 0.900000 Total energy: -1012.084004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.084004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.084004 (E_RNA) where: Base-Base interactions energy: -604.089 where: short stacking energy: -285.575 Base-Backbone interact. energy: -0.003 local terms energy: -299.991737 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1002.868745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.868745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.868745 (E_RNA) where: Base-Base interactions energy: -607.532 where: short stacking energy: -282.525 Base-Backbone interact. energy: 0.474 local terms energy: -287.810764 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -970.275295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.275295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.875295 (E_RNA) where: Base-Base interactions energy: -569.603 where: short stacking energy: -265.039 Base-Backbone interact. energy: -0.684 local terms energy: -295.588227 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -87.173 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -858.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.908445 (E_RNA) where: Base-Base interactions energy: -496.229 where: short stacking energy: -236.453 Base-Backbone interact. energy: -0.060 local terms energy: -254.618582 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -776.339536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.339536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.339536 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -198.050 Base-Backbone interact. energy: -1.193 local terms energy: -234.213433 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -55.419 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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -736.492105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.492105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.892105 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.976 local terms energy: -226.997112 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -742.942529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.942529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942529 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -198.156 Base-Backbone interact. energy: -0.402 local terms energy: -240.365218 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -49.063 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -689.322989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.322989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722989 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -171.077 Base-Backbone interact. energy: 1.498 local terms energy: -210.999005 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -29.759 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -698.653947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.653947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453947 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.507 local terms energy: -200.786963 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -613.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223095 (E_RNA) where: Base-Base interactions energy: -315.244 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.612 local terms energy: -191.366617 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1005.839345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.839345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.439345 (E_RNA) where: Base-Base interactions energy: -588.499 where: short stacking energy: -282.863 Base-Backbone interact. energy: -0.318 local terms energy: -312.623292 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -87.789 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1013.711832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.711832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.711832 (E_RNA) where: Base-Base interactions energy: -604.314 where: short stacking energy: -294.449 Base-Backbone interact. energy: -1.180 local terms energy: -300.218147 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -85.933 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -971.905044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.905044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.905044 (E_RNA) where: Base-Base interactions energy: -584.354 where: short stacking energy: -274.107 Base-Backbone interact. energy: -0.928 local terms energy: -278.623601 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -872.557197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.557197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.557197 (E_RNA) where: Base-Base interactions energy: -506.490 where: short stacking energy: -227.177 Base-Backbone interact. energy: -3.806 local terms energy: -254.261796 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -62.013 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -826.096102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.096102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.096102 (E_RNA) where: Base-Base interactions energy: -482.105 where: short stacking energy: -213.823 Base-Backbone interact. energy: -0.338 local terms energy: -235.652890 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -51.618 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -731.688713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.688713 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -187.560 Base-Backbone interact. energy: 2.605 local terms energy: -206.099466 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -38.364 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -725.991952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.991952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.991952 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -185.133 Base-Backbone interact. energy: 2.641 local terms energy: -234.671266 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -49.316 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -703.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946727 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.002 local terms energy: -206.366522 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -677.140140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.140140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540140 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -163.460 Base-Backbone interact. energy: 3.628 local terms energy: -214.122198 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -615.803191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.803191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.203191 (E_RNA) where: Base-Base interactions energy: -334.294 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.568 local terms energy: -178.341577 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1021.397285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.397285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.197285 (E_RNA) where: Base-Base interactions energy: -623.155 where: short stacking energy: -287.794 Base-Backbone interact. energy: -1.379 local terms energy: -290.663358 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -83.046 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -981.506876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.506876 (E_RNA) where: Base-Base interactions energy: -597.170 where: short stacking energy: -277.967 Base-Backbone interact. energy: -1.255 local terms energy: -275.082787 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -976.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.973173 (E_RNA) where: Base-Base interactions energy: -585.204 where: short stacking energy: -284.901 Base-Backbone interact. energy: 2.719 local terms energy: -289.487628 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -895.382237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.382237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.382237 (E_RNA) where: Base-Base interactions energy: -514.625 where: short stacking energy: -239.197 Base-Backbone interact. energy: -0.844 local terms energy: -271.912885 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -824.538982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.538982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.538982 (E_RNA) where: Base-Base interactions energy: -481.417 where: short stacking energy: -215.113 Base-Backbone interact. energy: -1.025 local terms energy: -234.096902 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -62.310 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -756.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.680224 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -212.096 Base-Backbone interact. energy: -0.169 local terms energy: -211.464178 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.368 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: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -707.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007093 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -175.076 Base-Backbone interact. energy: 2.318 local terms energy: -201.490204 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -699.698174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.698174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698174 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -171.007 Base-Backbone interact. energy: 0.445 local terms energy: -207.548880 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -651.213475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.213475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613475 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.377 local terms energy: -192.857650 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -615.850201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.850201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.850201 (E_RNA) where: Base-Base interactions energy: -326.829 where: short stacking energy: -132.395 Base-Backbone interact. energy: 1.544 local terms energy: -182.564955 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1019.310898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.310898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.310898 (E_RNA) where: Base-Base interactions energy: -606.499 where: short stacking energy: -276.259 Base-Backbone interact. energy: -0.723 local terms energy: -304.088725 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -85.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -998.886523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.886523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.886523 (E_RNA) where: Base-Base interactions energy: -602.631 where: short stacking energy: -285.358 Base-Backbone interact. energy: -0.875 local terms energy: -287.380373 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -963.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.561926 (E_RNA) where: Base-Base interactions energy: -574.318 where: short stacking energy: -279.043 Base-Backbone interact. energy: -0.458 local terms energy: -282.785875 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -897.522449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.522449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.322449 (E_RNA) where: Base-Base interactions energy: -530.958 where: short stacking energy: -251.478 Base-Backbone interact. energy: -1.757 local terms energy: -258.607209 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -825.618796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.618796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.418796 (E_RNA) where: Base-Base interactions energy: -468.654 where: short stacking energy: -224.969 Base-Backbone interact. energy: -1.494 local terms energy: -249.270477 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -840.658703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.658703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.058703 (E_RNA) where: Base-Base interactions energy: -495.559 where: short stacking energy: -228.006 Base-Backbone interact. energy: -2.006 local terms energy: -240.494125 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -742.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.990959 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -186.111 Base-Backbone interact. energy: -0.980 local terms energy: -223.826973 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -46.810 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -702.172486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.172486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772486 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -188.978 Base-Backbone interact. energy: -0.695 local terms energy: -210.324744 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -41.312 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: 228 Temperature: 1.300000 Total energy: -653.372455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.372455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.172455 (E_RNA) where: Base-Base interactions energy: -347.658 where: short stacking energy: -150.710 Base-Backbone interact. energy: -1.015 local terms energy: -198.499659 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -26.265 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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -617.652591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.652591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052591 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -149.352 Base-Backbone interact. energy: 2.772 local terms energy: -171.715956 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1028.814563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.814563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.614563 (E_RNA) where: Base-Base interactions energy: -618.483 where: short stacking energy: -294.749 Base-Backbone interact. energy: -1.683 local terms energy: -302.448008 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -995.763852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.763852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.763852 (E_RNA) where: Base-Base interactions energy: -594.108 where: short stacking energy: -290.982 Base-Backbone interact. energy: -0.653 local terms energy: -293.003119 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -968.590503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.590503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.990503 (E_RNA) where: Base-Base interactions energy: -579.568 where: short stacking energy: -269.615 Base-Backbone interact. energy: 2.609 local terms energy: -289.031729 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -84.137 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -910.237245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.237245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.837245 (E_RNA) where: Base-Base interactions energy: -532.791 where: short stacking energy: -239.963 Base-Backbone interact. energy: 0.450 local terms energy: -273.496373 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -71.036 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -835.986451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.986451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.786451 (E_RNA) where: Base-Base interactions energy: -483.624 where: short stacking energy: -219.416 Base-Backbone interact. energy: -0.168 local terms energy: -245.994612 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -829.399327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.399327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.999327 (E_RNA) where: Base-Base interactions energy: -475.987 where: short stacking energy: -218.476 Base-Backbone interact. energy: -1.146 local terms energy: -247.866291 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -60.267 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -795.584618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.584618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.784618 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -207.193 Base-Backbone interact. energy: -1.799 local terms energy: -248.128917 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -54.018 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -679.021656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.021656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821656 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -166.552 Base-Backbone interact. energy: -1.371 local terms energy: -203.884240 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -40.498 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -620.192911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.192911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.792911 (E_RNA) where: Base-Base interactions energy: -342.726 where: short stacking energy: -133.085 Base-Backbone interact. energy: -0.001 local terms energy: -173.066180 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -21.197 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -626.595153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.595153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395153 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -132.252 Base-Backbone interact. energy: -2.745 local terms energy: -169.013864 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1036.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.369767 (E_RNA) where: Base-Base interactions energy: -617.929 where: short stacking energy: -284.188 Base-Backbone interact. energy: -0.649 local terms energy: -311.791586 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -86.603 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1014.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.096450 (E_RNA) where: Base-Base interactions energy: -606.620 where: short stacking energy: -295.481 Base-Backbone interact. energy: -0.845 local terms energy: -300.631340 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -90.207 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -991.761597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.761597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.761597 (E_RNA) where: Base-Base interactions energy: -585.611 where: short stacking energy: -278.592 Base-Backbone interact. energy: 0.569 local terms energy: -298.720111 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -89.850 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -918.168889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.168889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.168889 (E_RNA) where: Base-Base interactions energy: -538.669 where: short stacking energy: -253.390 Base-Backbone interact. energy: 3.767 local terms energy: -275.267420 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -72.071 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -855.756478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.756478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.356478 (E_RNA) where: Base-Base interactions energy: -479.111 where: short stacking energy: -229.442 Base-Backbone interact. energy: -0.317 local terms energy: -271.928152 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -78.606 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -758.295318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.295318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.095318 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -194.003 Base-Backbone interact. energy: -1.329 local terms energy: -232.133432 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -49.854 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -757.677658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.677658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.477658 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -186.871 Base-Backbone interact. energy: -1.203 local terms energy: -234.591672 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -55.927 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -707.092772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.092772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892772 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.750 local terms energy: -216.499637 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -40.756 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: 230 Temperature: 1.300000 Total energy: -653.426423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.426423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626423 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -149.543 Base-Backbone interact. energy: 0.724 local terms energy: -179.340712 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -12.712 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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -630.796683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.796683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.596683 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -144.820 Base-Backbone interact. energy: -1.157 local terms energy: -180.673719 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1026.624482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.624482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.624482 (E_RNA) where: Base-Base interactions energy: -615.621 where: short stacking energy: -295.492 Base-Backbone interact. energy: -0.789 local terms energy: -302.214830 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -971.989969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.989969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.589969 (E_RNA) where: Base-Base interactions energy: -572.443 where: short stacking energy: -271.701 Base-Backbone interact. energy: -0.626 local terms energy: -294.520401 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -82.312 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -989.106185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.106185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.106185 (E_RNA) where: Base-Base interactions energy: -580.248 where: short stacking energy: -286.809 Base-Backbone interact. energy: -3.003 local terms energy: -297.854469 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -892.849754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.849754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.649754 (E_RNA) where: Base-Base interactions energy: -523.242 where: short stacking energy: -239.119 Base-Backbone interact. energy: -1.013 local terms energy: -262.394943 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -849.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.365675 (E_RNA) where: Base-Base interactions energy: -474.851 where: short stacking energy: -221.655 Base-Backbone interact. energy: -0.836 local terms energy: -265.678358 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -67.477 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -736.174698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.174698 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -186.647 Base-Backbone interact. energy: -0.981 local terms energy: -218.186929 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -37.247 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -735.877468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.877468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.677468 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -185.729 Base-Backbone interact. energy: -0.563 local terms energy: -207.307108 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -39.512 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -692.449554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.449554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249554 (E_RNA) where: Base-Base interactions energy: -376.270 where: short stacking energy: -174.979 Base-Backbone interact. energy: -3.037 local terms energy: -206.943184 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -40.668 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: 231 Temperature: 1.300000 Total energy: -654.591199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.591199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991199 (E_RNA) where: Base-Base interactions energy: -351.831 where: short stacking energy: -154.703 Base-Backbone interact. energy: 0.338 local terms energy: -200.498359 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -627.074627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.074627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874627 (E_RNA) where: Base-Base interactions energy: -344.773 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.660 local terms energy: -175.442395 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1044.182446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.182446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.182446 (E_RNA) where: Base-Base interactions energy: -624.560 where: short stacking energy: -301.189 Base-Backbone interact. energy: -1.661 local terms energy: -309.961498 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -93.623 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1004.410018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.410018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.210018 (E_RNA) where: Base-Base interactions energy: -595.893 where: short stacking energy: -282.346 Base-Backbone interact. energy: -0.447 local terms energy: -301.870524 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -987.034417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.034417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.034417 (E_RNA) where: Base-Base interactions energy: -595.023 where: short stacking energy: -283.940 Base-Backbone interact. energy: -0.528 local terms energy: -283.483646 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -91.218 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -889.194049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.194049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.994049 (E_RNA) where: Base-Base interactions energy: -521.176 where: short stacking energy: -233.268 Base-Backbone interact. energy: -0.448 local terms energy: -261.370439 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -858.860004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.860004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.460004 (E_RNA) where: Base-Base interactions energy: -485.394 where: short stacking energy: -235.973 Base-Backbone interact. energy: -1.128 local terms energy: -267.937459 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -65.195 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -773.584461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.584461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.184461 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -206.745 Base-Backbone interact. energy: -0.977 local terms energy: -234.262302 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -52.216 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: 232 Temperature: 1.200000 Total energy: -730.744688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.744688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.544688 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.591 local terms energy: -207.751024 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.473 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -726.973360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.973360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973360 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -183.054 Base-Backbone interact. energy: -0.581 local terms energy: -219.436135 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -668.383873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.383873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.183873 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.741 local terms energy: -191.720892 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -36.789 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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -654.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357166 (E_RNA) where: Base-Base interactions energy: -361.515 where: short stacking energy: -148.886 Base-Backbone interact. energy: -1.470 local terms energy: -189.371535 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1026.059545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.059545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.059545 (E_RNA) where: Base-Base interactions energy: -623.502 where: short stacking energy: -287.418 Base-Backbone interact. energy: -1.682 local terms energy: -292.875638 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -86.540 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1010.092328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.092328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.892328 (E_RNA) where: Base-Base interactions energy: -613.436 where: short stacking energy: -282.357 Base-Backbone interact. energy: -0.489 local terms energy: -289.967914 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -84.378 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -971.555481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.555481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.555481 (E_RNA) where: Base-Base interactions energy: -574.810 where: short stacking energy: -284.265 Base-Backbone interact. energy: -1.981 local terms energy: -286.764618 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -84.423 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -880.230105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.230105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.030105 (E_RNA) where: Base-Base interactions energy: -527.633 where: short stacking energy: -240.732 Base-Backbone interact. energy: 0.296 local terms energy: -246.693343 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -858.953286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.953286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.753286 (E_RNA) where: Base-Base interactions energy: -515.385 where: short stacking energy: -253.041 Base-Backbone interact. energy: 2.914 local terms energy: -240.281913 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -742.532587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.532587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.332587 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -185.044 Base-Backbone interact. energy: -2.059 local terms energy: -225.534075 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.601 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -731.714982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.714982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.714982 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -180.933 Base-Backbone interact. energy: 0.421 local terms energy: -218.251233 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -42.477 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: 233 Temperature: 1.250000 Total energy: -664.241464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.241464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041464 (E_RNA) where: Base-Base interactions energy: -368.474 where: short stacking energy: -152.698 Base-Backbone interact. energy: -1.339 local terms energy: -188.228310 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -20.365 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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -698.902394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.902394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702394 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -163.346 Base-Backbone interact. energy: 4.329 local terms energy: -227.928563 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -46.150 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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -659.188947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.188947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988947 (E_RNA) where: Base-Base interactions energy: -350.066 where: short stacking energy: -143.300 Base-Backbone interact. energy: 0.133 local terms energy: -203.055963 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -39.232 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1016.411967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.411967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.411967 (E_RNA) where: Base-Base interactions energy: -609.987 where: short stacking energy: -283.312 Base-Backbone interact. energy: -1.304 local terms energy: -297.121161 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -85.509 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -993.870291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.870291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.670291 (E_RNA) where: Base-Base interactions energy: -594.860 where: short stacking energy: -273.783 Base-Backbone interact. energy: -0.798 local terms energy: -292.011783 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -975.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.681698 (E_RNA) where: Base-Base interactions energy: -584.943 where: short stacking energy: -283.613 Base-Backbone interact. energy: 0.871 local terms energy: -285.610236 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -84.107 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -897.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.997569 (E_RNA) where: Base-Base interactions energy: -520.895 where: short stacking energy: -235.937 Base-Backbone interact. energy: -0.074 local terms energy: -272.029117 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -65.011 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -824.705154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.705154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.305154 (E_RNA) where: Base-Base interactions energy: -479.212 where: short stacking energy: -222.181 Base-Backbone interact. energy: -0.936 local terms energy: -240.157318 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -61.102 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -778.121605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.121605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.121605 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -215.488 Base-Backbone interact. energy: 0.844 local terms energy: -235.994073 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -67.058 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -743.892669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.892669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.692669 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -187.272 Base-Backbone interact. energy: 0.350 local terms energy: -223.155119 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -46.680 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -665.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021048 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -145.448 Base-Backbone interact. energy: -1.505 local terms energy: -206.885145 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -32.144 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -689.924383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.924383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724383 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -179.041 Base-Backbone interact. energy: 0.112 local terms energy: -190.459124 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -34.118 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -633.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.252465 (E_RNA) where: Base-Base interactions energy: -359.010 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.532 local terms energy: -171.709984 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1010.886429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.886429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.886429 (E_RNA) where: Base-Base interactions energy: -604.974 where: short stacking energy: -283.190 Base-Backbone interact. energy: -1.646 local terms energy: -296.266090 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -984.348554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.348554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.348554 (E_RNA) where: Base-Base interactions energy: -585.044 where: short stacking energy: -273.390 Base-Backbone interact. energy: -2.496 local terms energy: -288.808897 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -84.132 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -983.166773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.166773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.166773 (E_RNA) where: Base-Base interactions energy: -581.521 where: short stacking energy: -269.321 Base-Backbone interact. energy: -0.873 local terms energy: -292.772831 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -887.766977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.766977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.566977 (E_RNA) where: Base-Base interactions energy: -521.551 where: short stacking energy: -230.777 Base-Backbone interact. energy: -0.747 local terms energy: -259.268387 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -864.862051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.862051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.662051 (E_RNA) where: Base-Base interactions energy: -502.040 where: short stacking energy: -241.842 Base-Backbone interact. energy: -0.401 local terms energy: -256.220909 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -772.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.613021 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -189.625 Base-Backbone interact. energy: -3.289 local terms energy: -252.020433 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -49.920 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -728.093280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.093280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693280 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.907 local terms energy: -231.705439 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -44.365 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -673.479102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279102 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.149 local terms energy: -204.409180 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -39.539 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -698.746379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.746379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746379 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -183.120 Base-Backbone interact. energy: -0.859 local terms energy: -210.101640 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.921 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: 235 Temperature: 1.350000 Total energy: -631.638539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.638539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838539 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -139.503 Base-Backbone interact. energy: 6.903 local terms energy: -187.669522 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -19.170 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1022.187731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.187731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.187731 (E_RNA) where: Base-Base interactions energy: -610.060 where: short stacking energy: -279.809 Base-Backbone interact. energy: -2.703 local terms energy: -301.424945 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -986.166358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.166358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.966358 (E_RNA) where: Base-Base interactions energy: -578.453 where: short stacking energy: -270.736 Base-Backbone interact. energy: -1.800 local terms energy: -299.713562 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -85.157 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -969.082740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.082740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.082740 (E_RNA) where: Base-Base interactions energy: -566.591 where: short stacking energy: -265.817 Base-Backbone interact. energy: -0.731 local terms energy: -293.760205 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -916.600009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.600009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.400009 (E_RNA) where: Base-Base interactions energy: -537.835 where: short stacking energy: -251.585 Base-Backbone interact. energy: -0.362 local terms energy: -272.203871 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -844.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.892547 (E_RNA) where: Base-Base interactions energy: -487.128 where: short stacking energy: -219.485 Base-Backbone interact. energy: 0.528 local terms energy: -251.292642 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -803.671591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.671591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.271591 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -206.497 Base-Backbone interact. energy: -0.790 local terms energy: -250.247942 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -56.448 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -740.975854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.975854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775854 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -196.549 Base-Backbone interact. energy: -0.423 local terms energy: -220.312731 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -43.622 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -650.875303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.875303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275303 (E_RNA) where: Base-Base interactions energy: -332.694 where: short stacking energy: -148.641 Base-Backbone interact. energy: 0.522 local terms energy: -216.102758 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -41.869 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -683.902851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.902851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902851 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.840 local terms energy: -207.464098 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -39.603 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -661.841588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.841588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641588 (E_RNA) where: Base-Base interactions energy: -355.720 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.742 local terms energy: -199.179777 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -32.980 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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1022.792159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.792159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.592159 (E_RNA) where: Base-Base interactions energy: -615.886 where: short stacking energy: -276.508 Base-Backbone interact. energy: -1.477 local terms energy: -299.228935 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -83.748 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1002.537578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.537578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.337578 (E_RNA) where: Base-Base interactions energy: -609.756 where: short stacking energy: -280.862 Base-Backbone interact. energy: -0.766 local terms energy: -285.815113 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -964.127429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.127429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.127429 (E_RNA) where: Base-Base interactions energy: -578.624 where: short stacking energy: -266.626 Base-Backbone interact. energy: -0.325 local terms energy: -277.178315 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -903.445132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.445132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.045132 (E_RNA) where: Base-Base interactions energy: -542.152 where: short stacking energy: -247.214 Base-Backbone interact. energy: -0.486 local terms energy: -256.406962 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -70.586 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -811.560671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.160671 (E_RNA) where: Base-Base interactions energy: -475.763 where: short stacking energy: -204.591 Base-Backbone interact. energy: -0.797 local terms energy: -230.600273 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -40.317 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -792.409876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.409876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.409876 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -223.812 Base-Backbone interact. energy: -0.530 local terms energy: -238.979502 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -60.606 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -754.602847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.602847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.402847 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -197.647 Base-Backbone interact. energy: -0.187 local terms energy: -243.949343 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -60.361 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -707.106937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.106937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906937 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -162.847 Base-Backbone interact. energy: 2.050 local terms energy: -211.317778 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -40.642 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -660.086941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.086941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086941 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -158.389 Base-Backbone interact. energy: 2.056 local terms energy: -198.507225 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.806 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -641.235660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.235660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835660 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.144 local terms energy: -190.459573 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1008.015936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.015936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.015936 (E_RNA) where: Base-Base interactions energy: -596.151 where: short stacking energy: -277.422 Base-Backbone interact. energy: -2.921 local terms energy: -300.944447 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -985.971672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.971672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.771672 (E_RNA) where: Base-Base interactions energy: -588.738 where: short stacking energy: -256.127 Base-Backbone interact. energy: -1.704 local terms energy: -289.329638 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -74.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -976.053768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.053768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.853768 (E_RNA) where: Base-Base interactions energy: -574.088 where: short stacking energy: -267.573 Base-Backbone interact. energy: -0.995 local terms energy: -294.771267 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -83.007 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -892.022442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.022442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.022442 (E_RNA) where: Base-Base interactions energy: -525.970 where: short stacking energy: -237.299 Base-Backbone interact. energy: -0.005 local terms energy: -258.047443 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -63.588 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -797.604697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.604697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004697 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -211.971 Base-Backbone interact. energy: -0.931 local terms energy: -259.100672 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -65.349 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -758.279835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.279835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.679835 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -203.032 Base-Backbone interact. energy: -2.479 local terms energy: -238.331537 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -783.743662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.743662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.743662 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -199.368 Base-Backbone interact. energy: -0.455 local terms energy: -239.001901 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -58.053 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -687.842983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.842983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642983 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -152.087 Base-Backbone interact. energy: -1.299 local terms energy: -211.495352 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -32.434 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: 238 Temperature: 1.300000 Total energy: -660.889688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.889688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689688 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -150.084 Base-Backbone interact. energy: -1.454 local terms energy: -197.778901 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -35.228 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -641.172270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.172270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772270 (E_RNA) where: Base-Base interactions energy: -362.041 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.558 local terms energy: -174.173195 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1004.612844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.612844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.412844 (E_RNA) where: Base-Base interactions energy: -588.832 where: short stacking energy: -277.329 Base-Backbone interact. energy: -2.255 local terms energy: -307.326714 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -85.602 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1004.032119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.632119 (E_RNA) where: Base-Base interactions energy: -610.318 where: short stacking energy: -279.998 Base-Backbone interact. energy: -1.720 local terms energy: -287.594351 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -976.630027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.630027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.630027 (E_RNA) where: Base-Base interactions energy: -588.008 where: short stacking energy: -263.692 Base-Backbone interact. energy: -1.694 local terms energy: -278.927532 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -911.549665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.549665 (E_RNA) where: Base-Base interactions energy: -541.655 where: short stacking energy: -261.015 Base-Backbone interact. energy: -0.944 local terms energy: -260.950482 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -79.363 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -799.657174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.657174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.457174 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -204.413 Base-Backbone interact. energy: -0.873 local terms energy: -259.275676 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -747.081207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.081207 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -193.258 Base-Backbone interact. energy: -0.551 local terms energy: -232.726844 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -49.707 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -744.950118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.950118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.950118 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -181.560 Base-Backbone interact. energy: -1.079 local terms energy: -226.062804 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -44.943 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -697.573326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.573326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373326 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -151.224 Base-Backbone interact. energy: 1.334 local terms energy: -212.895912 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -40.840 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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -643.669213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.669213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069213 (E_RNA) where: Base-Base interactions energy: -359.724 where: short stacking energy: -163.970 Base-Backbone interact. energy: 0.402 local terms energy: -181.747392 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -643.729590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329590 (E_RNA) where: Base-Base interactions energy: -336.203 where: short stacking energy: -130.097 Base-Backbone interact. energy: -2.051 local terms energy: -210.075244 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -23.567 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1025.412924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.412924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.212924 (E_RNA) where: Base-Base interactions energy: -617.170 where: short stacking energy: -284.089 Base-Backbone interact. energy: -1.001 local terms energy: -301.041627 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -65.843 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -976.906670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.906670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706670 (E_RNA) where: Base-Base interactions energy: -578.375 where: short stacking energy: -267.020 Base-Backbone interact. energy: -0.952 local terms energy: -291.380078 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -89.788 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -979.306657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.306657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.106657 (E_RNA) where: Base-Base interactions energy: -578.732 where: short stacking energy: -265.114 Base-Backbone interact. energy: -2.957 local terms energy: -291.417320 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -83.150 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -887.531109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.531109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.331109 (E_RNA) where: Base-Base interactions energy: -535.204 where: short stacking energy: -247.785 Base-Backbone interact. energy: -0.549 local terms energy: -245.578883 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -812.187657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.187657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.787657 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -236.717 Base-Backbone interact. energy: -0.306 local terms energy: -253.666703 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -63.467 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -775.540344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.540344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.340344 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -213.301 Base-Backbone interact. energy: 2.172 local terms energy: -244.030586 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -59.712 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -753.013807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.013807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.013807 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -185.965 Base-Backbone interact. energy: 0.193 local terms energy: -239.062630 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -51.908 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -689.472581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.472581 (E_RNA) where: Base-Base interactions energy: -373.349 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.402 local terms energy: -207.722268 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -654.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443003 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -175.945 Base-Backbone interact. energy: 0.029 local terms energy: -191.151104 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -27.738 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -642.116642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.116642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.716642 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.714 local terms energy: -200.253062 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -31.723 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1026.106452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.106452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.106452 (E_RNA) where: Base-Base interactions energy: -616.651 where: short stacking energy: -285.902 Base-Backbone interact. energy: -0.484 local terms energy: -300.971637 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -88.446 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -996.708778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.708778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.508778 (E_RNA) where: Base-Base interactions energy: -584.434 where: short stacking energy: -282.424 Base-Backbone interact. energy: -2.166 local terms energy: -303.908609 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -86.418 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -963.512020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.512020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.312020 (E_RNA) where: Base-Base interactions energy: -576.632 where: short stacking energy: -261.346 Base-Backbone interact. energy: -1.012 local terms energy: -279.667984 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -77.565 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -897.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.773648 (E_RNA) where: Base-Base interactions energy: -524.669 where: short stacking energy: -243.849 Base-Backbone interact. energy: -0.729 local terms energy: -264.375377 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -61.555 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -793.856514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.856514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.656514 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -210.678 Base-Backbone interact. energy: -2.008 local terms energy: -252.793058 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -760.159425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.159425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.759425 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -215.672 Base-Backbone interact. energy: -1.632 local terms energy: -233.832002 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -51.899 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -745.467286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.467286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.467286 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -202.027 Base-Backbone interact. energy: -0.554 local terms energy: -225.820580 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -51.879 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: 241 Temperature: 1.250000 Total energy: -692.713711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.713711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713711 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -176.414 Base-Backbone interact. energy: 0.911 local terms energy: -208.570249 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -654.691492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.691492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491492 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -167.828 Base-Backbone interact. energy: -2.326 local terms energy: -192.081802 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -623.614072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.614072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.414072 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.466 local terms energy: -188.651470 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -19.258 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1012.733020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.733020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.533020 (E_RNA) where: Base-Base interactions energy: -614.231 where: short stacking energy: -285.152 Base-Backbone interact. energy: 1.109 local terms energy: -293.410534 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -986.041634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.041634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.841634 (E_RNA) where: Base-Base interactions energy: -591.691 where: short stacking energy: -283.943 Base-Backbone interact. energy: -0.432 local terms energy: -287.718361 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -88.036 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -970.204475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.204475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.004475 (E_RNA) where: Base-Base interactions energy: -581.148 where: short stacking energy: -269.173 Base-Backbone interact. energy: -2.729 local terms energy: -280.127305 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -79.362 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -889.065173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.065173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.065173 (E_RNA) where: Base-Base interactions energy: -529.529 where: short stacking energy: -240.694 Base-Backbone interact. energy: 2.059 local terms energy: -253.594907 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -65.431 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -795.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.799958 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -224.858 Base-Backbone interact. energy: -1.218 local terms energy: -248.001540 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -55.640 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -772.239639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.239639 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -206.029 Base-Backbone interact. energy: -0.598 local terms energy: -234.598651 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -54.066 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -745.683043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.683043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.483043 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -202.084 Base-Backbone interact. energy: -1.349 local terms energy: -224.639767 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -52.420 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -675.855226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.855226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655226 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -163.122 Base-Backbone interact. energy: -1.184 local terms energy: -204.189030 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -37.706 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: 242 Temperature: 1.300000 Total energy: -646.754229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.754229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754229 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -165.077 Base-Backbone interact. energy: 0.049 local terms energy: -188.198850 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -34.890 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -688.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.137605 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -155.299 Base-Backbone interact. energy: 0.023 local terms energy: -219.237166 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -41.961 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1039.704241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.704241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.704241 (E_RNA) where: Base-Base interactions energy: -625.014 where: short stacking energy: -291.711 Base-Backbone interact. energy: -1.144 local terms energy: -305.546553 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -987.645772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.645772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.645772 (E_RNA) where: Base-Base interactions energy: -578.691 where: short stacking energy: -275.321 Base-Backbone interact. energy: -1.508 local terms energy: -299.446940 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -964.295930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.295930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.695930 (E_RNA) where: Base-Base interactions energy: -567.968 where: short stacking energy: -267.305 Base-Backbone interact. energy: -0.937 local terms energy: -292.790683 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -82.130 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -881.111243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.111243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.111243 (E_RNA) where: Base-Base interactions energy: -514.600 where: short stacking energy: -246.155 Base-Backbone interact. energy: -1.138 local terms energy: -257.372817 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -65.631 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -770.263026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.263026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.063026 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -190.013 Base-Backbone interact. energy: 1.236 local terms energy: -237.676560 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -759.118643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.118643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.918643 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -208.097 Base-Backbone interact. energy: 1.721 local terms energy: -225.811197 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -54.061 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -743.943429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.943429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.343429 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -199.677 Base-Backbone interact. energy: -0.044 local terms energy: -221.721649 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -656.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982528 (E_RNA) where: Base-Base interactions energy: -356.808 where: short stacking energy: -151.212 Base-Backbone interact. energy: -1.089 local terms energy: -198.085362 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -31.993 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -647.486111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.486111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486111 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -155.630 Base-Backbone interact. energy: 3.267 local terms energy: -176.874364 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -28.273 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -629.694564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.694564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294564 (E_RNA) where: Base-Base interactions energy: -348.924 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.692 local terms energy: -175.678442 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -28.899 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1030.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.546886 (E_RNA) where: Base-Base interactions energy: -615.763 where: short stacking energy: -281.051 Base-Backbone interact. energy: 0.085 local terms energy: -310.869221 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -87.906 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -982.445335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.445335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.245335 (E_RNA) where: Base-Base interactions energy: -599.953 where: short stacking energy: -265.214 Base-Backbone interact. energy: 0.406 local terms energy: -276.698384 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -980.375899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.375899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.975899 (E_RNA) where: Base-Base interactions energy: -570.204 where: short stacking energy: -270.720 Base-Backbone interact. energy: -1.629 local terms energy: -304.143248 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -897.151094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.151094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.151094 (E_RNA) where: Base-Base interactions energy: -506.870 where: short stacking energy: -234.371 Base-Backbone interact. energy: -0.455 local terms energy: -281.826038 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -77.235 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -763.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.409710 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -184.975 Base-Backbone interact. energy: -1.444 local terms energy: -240.684721 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -719.401882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.401882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201882 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -183.814 Base-Backbone interact. energy: 2.822 local terms energy: -230.846879 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -43.962 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -744.200166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.200166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.800166 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -195.170 Base-Backbone interact. energy: -0.066 local terms energy: -240.443943 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -57.156 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -684.144920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.144920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.744920 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -170.673 Base-Backbone interact. energy: 0.314 local terms energy: -194.935528 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -26.509 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: 244 Temperature: 1.300000 Total energy: -630.679115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.679115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.279115 (E_RNA) where: Base-Base interactions energy: -323.137 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.865 local terms energy: -202.277031 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -33.864 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -611.728363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528363 (E_RNA) where: Base-Base interactions energy: -323.955 where: short stacking energy: -126.235 Base-Backbone interact. energy: -1.521 local terms energy: -180.053076 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -19.639 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1031.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.501386 (E_RNA) where: Base-Base interactions energy: -613.389 where: short stacking energy: -279.451 Base-Backbone interact. energy: -0.910 local terms energy: -309.203138 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -71.106 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -86.952 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -976.401540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.401540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.401540 (E_RNA) where: Base-Base interactions energy: -573.323 where: short stacking energy: -264.972 Base-Backbone interact. energy: -0.782 local terms energy: -294.296493 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -960.764361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.764361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.564361 (E_RNA) where: Base-Base interactions energy: -565.923 where: short stacking energy: -252.295 Base-Backbone interact. energy: -1.733 local terms energy: -286.908429 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -76.842 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -887.037461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.037461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.837461 (E_RNA) where: Base-Base interactions energy: -514.102 where: short stacking energy: -227.113 Base-Backbone interact. energy: -1.076 local terms energy: -265.659649 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -795.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.579458 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -211.427 Base-Backbone interact. energy: 0.126 local terms energy: -247.884416 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -64.342 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -768.151985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.151985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.151985 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -208.384 Base-Backbone interact. energy: 1.978 local terms energy: -240.133154 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -48.600 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -714.509667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.509667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309667 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.586 local terms energy: -226.202838 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -38.600 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -650.527822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.527822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.327822 (E_RNA) where: Base-Base interactions energy: -342.244 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.181 local terms energy: -201.903149 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -23.407 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -681.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245215 (E_RNA) where: Base-Base interactions energy: -370.067 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.537 local terms energy: -204.640466 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -40.486 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -620.312605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.312605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.912605 (E_RNA) where: Base-Base interactions energy: -337.079 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.713 local terms energy: -178.121090 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -996.500262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.500262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.100262 (E_RNA) where: Base-Base interactions energy: -591.161 where: short stacking energy: -272.855 Base-Backbone interact. energy: -0.851 local terms energy: -300.088088 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -84.048 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1017.335741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.335741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.335741 (E_RNA) where: Base-Base interactions energy: -611.858 where: short stacking energy: -275.530 Base-Backbone interact. energy: -1.323 local terms energy: -296.154569 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -946.470432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.470432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.470432 (E_RNA) where: Base-Base interactions energy: -554.786 where: short stacking energy: -254.400 Base-Backbone interact. energy: -0.889 local terms energy: -282.794749 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -923.536793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.536793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.336793 (E_RNA) where: Base-Base interactions energy: -549.918 where: short stacking energy: -256.693 Base-Backbone interact. energy: -1.728 local terms energy: -265.691210 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -783.213110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.213110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.813110 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -211.350 Base-Backbone interact. energy: 6.543 local terms energy: -252.685416 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -56.663 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -752.853744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.853744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.453744 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -205.413 Base-Backbone interact. energy: 0.744 local terms energy: -217.345685 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -682.473714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.473714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273714 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.570 local terms energy: -195.516373 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -689.924407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.924407 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -169.274 Base-Backbone interact. energy: 0.232 local terms energy: -212.605598 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -682.568959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.568959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368959 (E_RNA) where: Base-Base interactions energy: -364.346 where: short stacking energy: -163.329 Base-Backbone interact. energy: 0.012 local terms energy: -212.034683 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -50.127 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -609.222359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.022359 (E_RNA) where: Base-Base interactions energy: -321.197 where: short stacking energy: -126.513 Base-Backbone interact. energy: -0.066 local terms energy: -181.758979 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -998.492280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.492280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.492280 (E_RNA) where: Base-Base interactions energy: -589.311 where: short stacking energy: -285.084 Base-Backbone interact. energy: -0.875 local terms energy: -300.306301 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1011.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.030950 (E_RNA) where: Base-Base interactions energy: -602.914 where: short stacking energy: -279.435 Base-Backbone interact. energy: -0.470 local terms energy: -299.646642 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -959.010256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.010256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.010256 (E_RNA) where: Base-Base interactions energy: -565.669 where: short stacking energy: -262.679 Base-Backbone interact. energy: -1.907 local terms energy: -283.434386 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -909.170113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.170113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.170113 (E_RNA) where: Base-Base interactions energy: -544.179 where: short stacking energy: -250.526 Base-Backbone interact. energy: -1.236 local terms energy: -255.755318 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -65.747 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -826.803102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.803102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.803102 (E_RNA) where: Base-Base interactions energy: -472.215 where: short stacking energy: -223.877 Base-Backbone interact. energy: -1.855 local terms energy: -244.733222 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -56.759 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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -772.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.603235 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -205.220 Base-Backbone interact. energy: -0.667 local terms energy: -235.548341 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -54.282 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: 247 Temperature: 1.200000 Total energy: -672.722114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.722114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722114 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.593 local terms energy: -188.842695 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -28.917 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: 247 Temperature: 1.250000 Total energy: -690.547197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.547197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947197 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -165.020 Base-Backbone interact. energy: 0.003 local terms energy: -230.813487 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -43.631 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -678.777925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.777925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777925 (E_RNA) where: Base-Base interactions energy: -358.161 where: short stacking energy: -164.323 Base-Backbone interact. energy: 2.494 local terms energy: -215.110751 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -37.274 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -600.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091273 (E_RNA) where: Base-Base interactions energy: -312.844 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.328 local terms energy: -180.918485 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -14.306 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1030.131113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.131113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.131113 (E_RNA) where: Base-Base interactions energy: -639.961 where: short stacking energy: -291.702 Base-Backbone interact. energy: -0.520 local terms energy: -281.649903 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1010.737799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.737799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.737799 (E_RNA) where: Base-Base interactions energy: -598.257 where: short stacking energy: -297.336 Base-Backbone interact. energy: -1.286 local terms energy: -303.194272 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -92.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -953.818646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.818646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.618646 (E_RNA) where: Base-Base interactions energy: -571.323 where: short stacking energy: -265.501 Base-Backbone interact. energy: 2.682 local terms energy: -278.977968 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -81.096 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -912.154869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.154869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.754869 (E_RNA) where: Base-Base interactions energy: -523.651 where: short stacking energy: -245.102 Base-Backbone interact. energy: -1.644 local terms energy: -282.459373 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -68.382 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -811.932058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.932058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.932058 (E_RNA) where: Base-Base interactions energy: -459.007 where: short stacking energy: -228.261 Base-Backbone interact. energy: -0.370 local terms energy: -244.554338 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -57.160 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -820.879037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.879037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.679037 (E_RNA) where: Base-Base interactions energy: -463.208 where: short stacking energy: -209.056 Base-Backbone interact. energy: 1.362 local terms energy: -252.832214 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -58.437 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -734.760800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.360800 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -193.243 Base-Backbone interact. energy: -0.474 local terms energy: -228.390171 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -54.159 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -653.785111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.785111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.785111 (E_RNA) where: Base-Base interactions energy: -345.017 where: short stacking energy: -131.260 Base-Backbone interact. energy: 3.049 local terms energy: -203.817251 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -726.558757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.558757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.358757 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.205 local terms energy: -219.445022 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -53.170 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -619.065230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.065230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865230 (E_RNA) where: Base-Base interactions energy: -332.403 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.449 local terms energy: -180.013555 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -15.693 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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1037.973807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.973807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.573807 (E_RNA) where: Base-Base interactions energy: -629.482 where: short stacking energy: -273.551 Base-Backbone interact. energy: -2.409 local terms energy: -301.683476 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -989.723935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.723935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.723935 (E_RNA) where: Base-Base interactions energy: -593.681 where: short stacking energy: -286.537 Base-Backbone interact. energy: 4.453 local terms energy: -292.496281 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -88.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -977.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.556577 (E_RNA) where: Base-Base interactions energy: -588.604 where: short stacking energy: -277.553 Base-Backbone interact. energy: 0.739 local terms energy: -283.691405 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -83.094 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -877.208238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.208238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.008238 (E_RNA) where: Base-Base interactions energy: -519.989 where: short stacking energy: -232.711 Base-Backbone interact. energy: 0.634 local terms energy: -251.653970 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -807.574254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.574254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.174254 (E_RNA) where: Base-Base interactions energy: -465.779 where: short stacking energy: -230.352 Base-Backbone interact. energy: 1.117 local terms energy: -238.512560 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -56.995 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -809.210585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.210585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.210585 (E_RNA) where: Base-Base interactions energy: -449.391 where: short stacking energy: -202.550 Base-Backbone interact. energy: -1.136 local terms energy: -250.683581 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -57.419 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -710.193691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.193691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193691 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -187.777 Base-Backbone interact. energy: 1.967 local terms energy: -202.014131 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -44.253 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -690.480286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.480286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280286 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.561 local terms energy: -208.700884 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -35.192 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: 249 Temperature: 1.300000 Total energy: -640.927597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.927597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.727597 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.652 local terms energy: -188.960661 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -36.981 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -620.604411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.604411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204411 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -136.238 Base-Backbone interact. energy: -1.344 local terms energy: -184.121270 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -18.518 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1012.592131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.592131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.392131 (E_RNA) where: Base-Base interactions energy: -602.483 where: short stacking energy: -279.248 Base-Backbone interact. energy: -1.061 local terms energy: -302.847936 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -85.376 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -990.370584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.370584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.370584 (E_RNA) where: Base-Base interactions energy: -571.756 where: short stacking energy: -262.333 Base-Backbone interact. energy: -1.338 local terms energy: -309.276450 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -973.868764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.868764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.868764 (E_RNA) where: Base-Base interactions energy: -570.509 where: short stacking energy: -268.407 Base-Backbone interact. energy: -1.931 local terms energy: -293.428292 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -84.599 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -879.864143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.864143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.664143 (E_RNA) where: Base-Base interactions energy: -508.665 where: short stacking energy: -222.234 Base-Backbone interact. energy: 0.126 local terms energy: -265.125495 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -791.793939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.793939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.593939 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -223.228 Base-Backbone interact. energy: -1.354 local terms energy: -247.012808 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -766.783338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.783338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.383338 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -214.534 Base-Backbone interact. energy: 0.716 local terms energy: -236.850506 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -61.700 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -722.697543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.697543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897543 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -182.741 Base-Backbone interact. energy: 0.081 local terms energy: -229.794454 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -49.126 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -701.284941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.284941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884941 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -170.095 Base-Backbone interact. energy: 0.267 local terms energy: -210.858366 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -34.804 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: 250 Temperature: 1.300000 Total energy: -653.829583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.829583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429583 (E_RNA) where: Base-Base interactions energy: -349.392 where: short stacking energy: -158.225 Base-Backbone interact. energy: 0.543 local terms energy: -200.580719 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -36.528 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -643.639176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.639176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439176 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.929 local terms energy: -195.597781 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -33.245 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1026.093418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.093418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.093418 (E_RNA) where: Base-Base interactions energy: -614.581 where: short stacking energy: -281.219 Base-Backbone interact. energy: 0.127 local terms energy: -303.640146 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -88.251 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -993.598797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.598797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.198797 (E_RNA) where: Base-Base interactions energy: -589.077 where: short stacking energy: -281.918 Base-Backbone interact. energy: -0.709 local terms energy: -299.413498 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -987.092983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.092983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.092983 (E_RNA) where: Base-Base interactions energy: -571.463 where: short stacking energy: -273.746 Base-Backbone interact. energy: -0.901 local terms energy: -306.729520 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -869.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.455462 (E_RNA) where: Base-Base interactions energy: -502.729 where: short stacking energy: -222.356 Base-Backbone interact. energy: -1.574 local terms energy: -261.152034 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -62.611 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -802.051543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.051543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.851543 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -218.600 Base-Backbone interact. energy: -0.340 local terms energy: -252.707138 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -761.909636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.909636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.709636 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -190.924 Base-Backbone interact. energy: -0.932 local terms energy: -241.893243 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -48.321 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -739.040990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.040990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.040990 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -191.536 Base-Backbone interact. energy: -1.233 local terms energy: -230.135253 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -48.485 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -677.405763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.405763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005763 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -165.234 Base-Backbone interact. energy: 1.095 local terms energy: -200.422579 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -34.667 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -691.496111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.496111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696111 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.995 local terms energy: -195.590756 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -43.826 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -662.154386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.154386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754386 (E_RNA) where: Base-Base interactions energy: -353.062 where: short stacking energy: -155.571 Base-Backbone interact. energy: -1.678 local terms energy: -203.013890 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -28.190 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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1019.297180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.297180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.897180 (E_RNA) where: Base-Base interactions energy: -613.553 where: short stacking energy: -272.226 Base-Backbone interact. energy: -1.782 local terms energy: -299.562538 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -971.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.319115 (E_RNA) where: Base-Base interactions energy: -587.493 where: short stacking energy: -284.707 Base-Backbone interact. energy: -0.183 local terms energy: -275.642632 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -958.028032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.028032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.028032 (E_RNA) where: Base-Base interactions energy: -581.395 where: short stacking energy: -277.101 Base-Backbone interact. energy: -1.129 local terms energy: -267.503596 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -886.177169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.177169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.977169 (E_RNA) where: Base-Base interactions energy: -514.230 where: short stacking energy: -232.057 Base-Backbone interact. energy: -0.939 local terms energy: -264.808774 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -782.697857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.697857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.697857 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -213.485 Base-Backbone interact. energy: 0.638 local terms energy: -236.154236 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -48.681 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -764.958072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.958072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.758073 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -200.151 Base-Backbone interact. energy: 0.327 local terms energy: -238.537175 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -47.436 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -730.003246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.003246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603246 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.280 local terms energy: -226.051750 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -50.522 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -774.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.805300 (E_RNA) where: Base-Base interactions energy: -458.181 where: short stacking energy: -191.173 Base-Backbone interact. energy: 0.790 local terms energy: -212.414566 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -45.051 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -654.663125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.663125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.263125 (E_RNA) where: Base-Base interactions energy: -364.642 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.614 local terms energy: -185.006747 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.579 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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -632.331610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.331610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.131610 (E_RNA) where: Base-Base interactions energy: -339.245 where: short stacking energy: -144.381 Base-Backbone interact. energy: 0.952 local terms energy: -187.838704 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -25.492 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1018.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.520665 (E_RNA) where: Base-Base interactions energy: -605.219 where: short stacking energy: -265.163 Base-Backbone interact. energy: -1.439 local terms energy: -305.862564 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -77.103 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1005.839442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.839442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.639442 (E_RNA) where: Base-Base interactions energy: -608.093 where: short stacking energy: -291.084 Base-Backbone interact. energy: -1.319 local terms energy: -290.227826 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -84.214 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -987.286838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.286838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.286838 (E_RNA) where: Base-Base interactions energy: -596.625 where: short stacking energy: -282.029 Base-Backbone interact. energy: -1.457 local terms energy: -281.205000 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -888.412461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.412461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.212461 (E_RNA) where: Base-Base interactions energy: -512.817 where: short stacking energy: -225.852 Base-Backbone interact. energy: 0.958 local terms energy: -270.353254 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -784.246679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.246679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.046679 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -217.113 Base-Backbone interact. energy: -0.718 local terms energy: -238.854204 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -765.297535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.297535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.297535 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -212.364 Base-Backbone interact. energy: 0.016 local terms energy: -227.207616 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -53.489 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -743.157458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.157458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.157458 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -193.673 Base-Backbone interact. energy: -1.577 local terms energy: -237.453394 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -53.507 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -690.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373318 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -167.732 Base-Backbone interact. energy: -2.228 local terms energy: -197.408953 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -657.663500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.663500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663500 (E_RNA) where: Base-Base interactions energy: -350.310 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.704 local terms energy: -198.649488 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -25.619 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -631.553158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.553158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353158 (E_RNA) where: Base-Base interactions energy: -335.433 where: short stacking energy: -130.471 Base-Backbone interact. energy: 1.044 local terms energy: -190.963893 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -20.234 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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1016.383966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.383966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.383966 (E_RNA) where: Base-Base interactions energy: -622.743 where: short stacking energy: -279.511 Base-Backbone interact. energy: -0.772 local terms energy: -284.869525 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -977.192991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.192991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.992991 (E_RNA) where: Base-Base interactions energy: -582.055 where: short stacking energy: -277.032 Base-Backbone interact. energy: -0.265 local terms energy: -288.672623 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -951.733129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.733129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.533129 (E_RNA) where: Base-Base interactions energy: -574.654 where: short stacking energy: -262.206 Base-Backbone interact. energy: -0.819 local terms energy: -270.059458 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -82.573 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -874.157304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.157304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.557304 (E_RNA) where: Base-Base interactions energy: -509.487 where: short stacking energy: -230.220 Base-Backbone interact. energy: -0.413 local terms energy: -261.657071 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -59.039 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -775.939625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.939625 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.855 local terms energy: -246.114624 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.010 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -760.690052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.690052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.690052 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -210.799 Base-Backbone interact. energy: 1.872 local terms energy: -232.082064 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -50.154 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -791.022983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.022983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.022983 (E_RNA) where: Base-Base interactions energy: -447.622 where: short stacking energy: -212.965 Base-Backbone interact. energy: -0.321 local terms energy: -235.080299 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -55.407 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -645.774493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.774493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774493 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -156.238 Base-Backbone interact. energy: 0.319 local terms energy: -187.153286 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -662.786955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.786955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186955 (E_RNA) where: Base-Base interactions energy: -365.359 where: short stacking energy: -170.998 Base-Backbone interact. energy: 0.315 local terms energy: -195.142483 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -638.268616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.268616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.268616 (E_RNA) where: Base-Base interactions energy: -339.355 where: short stacking energy: -146.310 Base-Backbone interact. energy: 1.170 local terms energy: -192.083600 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1011.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.613178 (E_RNA) where: Base-Base interactions energy: -603.160 where: short stacking energy: -267.085 Base-Backbone interact. energy: -1.934 local terms energy: -298.519457 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -64.591 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1002.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.415126 (E_RNA) where: Base-Base interactions energy: -594.492 where: short stacking energy: -286.935 Base-Backbone interact. energy: -2.475 local terms energy: -302.448531 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -87.461 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -935.529914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.529914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.329914 (E_RNA) where: Base-Base interactions energy: -554.724 where: short stacking energy: -238.220 Base-Backbone interact. energy: -1.263 local terms energy: -273.343361 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -69.849 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -921.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.791109 (E_RNA) where: Base-Base interactions energy: -535.452 where: short stacking energy: -244.484 Base-Backbone interact. energy: -1.589 local terms energy: -276.750279 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -64.162 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -769.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.537843 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -211.405 Base-Backbone interact. energy: -0.854 local terms energy: -227.442342 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -59.011 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -745.471325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.471325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.271325 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -195.570 Base-Backbone interact. energy: 0.238 local terms energy: -230.000823 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -53.682 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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -770.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.852432 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -191.042 Base-Backbone interact. energy: -0.983 local terms energy: -223.749297 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -46.603 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -663.308403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.308403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108403 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.221 local terms energy: -182.898644 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -26.295 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: 255 Temperature: 1.300000 Total energy: -648.529824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.529824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329824 (E_RNA) where: Base-Base interactions energy: -345.755 where: short stacking energy: -164.654 Base-Backbone interact. energy: -1.266 local terms energy: -195.309395 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -33.658 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -648.530479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.530479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130479 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.982 local terms energy: -187.585406 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1030.571896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.571896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.571896 (E_RNA) where: Base-Base interactions energy: -616.713 where: short stacking energy: -299.857 Base-Backbone interact. energy: 0.846 local terms energy: -306.704855 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -89.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -991.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.192057 (E_RNA) where: Base-Base interactions energy: -598.044 where: short stacking energy: -267.732 Base-Backbone interact. energy: -1.603 local terms energy: -283.545030 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -914.417942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.417942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.417942 (E_RNA) where: Base-Base interactions energy: -543.266 where: short stacking energy: -250.733 Base-Backbone interact. energy: -1.858 local terms energy: -261.294073 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -930.958276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.758276 (E_RNA) where: Base-Base interactions energy: -537.622 where: short stacking energy: -240.897 Base-Backbone interact. energy: 0.206 local terms energy: -287.342704 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -754.971081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.971081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.571081 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -201.434 Base-Backbone interact. energy: 2.257 local terms energy: -228.445450 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -43.118 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -781.602858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.602858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.202858 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -213.554 Base-Backbone interact. energy: 0.857 local terms energy: -250.369001 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -56.267 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -687.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408058 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.696 local terms energy: -191.674784 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -36.604 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: 256 Temperature: 1.250000 Total energy: -713.015413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.015413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815413 (E_RNA) where: Base-Base interactions energy: -367.538 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.605 local terms energy: -238.672146 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -37.974 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -685.806436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.806436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606436 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.957 local terms energy: -219.644048 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -40.391 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -652.678294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.678294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078294 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.142 local terms energy: -200.858905 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1019.950395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.950395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.750395 (E_RNA) where: Base-Base interactions energy: -608.215 where: short stacking energy: -287.600 Base-Backbone interact. energy: 0.067 local terms energy: -305.602213 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -88.441 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -995.759203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.759203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.759203 (E_RNA) where: Base-Base interactions energy: -587.968 where: short stacking energy: -262.163 Base-Backbone interact. energy: -0.880 local terms energy: -298.910796 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -908.696098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.696098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.296098 (E_RNA) where: Base-Base interactions energy: -525.746 where: short stacking energy: -227.937 Base-Backbone interact. energy: -0.351 local terms energy: -278.199788 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -911.388521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.388521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.188521 (E_RNA) where: Base-Base interactions energy: -539.821 where: short stacking energy: -233.151 Base-Backbone interact. energy: -1.832 local terms energy: -263.536401 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -773.270659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.270659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.070659 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -202.452 Base-Backbone interact. energy: 1.186 local terms energy: -243.173992 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -790.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.956921 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -210.700 Base-Backbone interact. energy: -0.183 local terms energy: -252.046373 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -51.334 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: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -712.656984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.656984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256984 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -187.772 Base-Backbone interact. energy: -0.785 local terms energy: -198.949434 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -41.291 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -707.695770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.695770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495770 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -184.895 Base-Backbone interact. energy: -1.104 local terms energy: -212.255343 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -44.216 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -697.552451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.552451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552451 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.155 local terms energy: -205.873490 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -38.866 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -653.009876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.009876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.009876 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.636 local terms energy: -211.509149 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1015.941205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.941205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.941205 (E_RNA) where: Base-Base interactions energy: -611.997 where: short stacking energy: -278.887 Base-Backbone interact. energy: 0.700 local terms energy: -296.643991 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1000.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.376196 (E_RNA) where: Base-Base interactions energy: -591.487 where: short stacking energy: -273.790 Base-Backbone interact. energy: 1.419 local terms energy: -302.308665 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -88.929 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -912.640090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.640090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.640090 (E_RNA) where: Base-Base interactions energy: -533.190 where: short stacking energy: -244.178 Base-Backbone interact. energy: -0.573 local terms energy: -270.877496 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -898.473467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.473467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.273467 (E_RNA) where: Base-Base interactions energy: -522.715 where: short stacking energy: -252.711 Base-Backbone interact. energy: 0.069 local terms energy: -269.628246 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -814.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.913428 (E_RNA) where: Base-Base interactions energy: -469.560 where: short stacking energy: -206.630 Base-Backbone interact. energy: 0.626 local terms energy: -238.979969 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -749.668376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.668376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.468376 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -205.236 Base-Backbone interact. energy: -1.775 local terms energy: -217.147309 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -50.044 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -754.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.813505 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -208.190 Base-Backbone interact. energy: -0.366 local terms energy: -229.302428 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -57.512 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -709.017899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817899 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -178.502 Base-Backbone interact. energy: -2.082 local terms energy: -200.927054 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -41.939 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -688.123108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.123108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923108 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.876 local terms energy: -196.246067 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -39.299 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -632.193817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.193817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.193817 (E_RNA) where: Base-Base interactions energy: -335.919 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.731 local terms energy: -196.543359 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1009.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.750336 (E_RNA) where: Base-Base interactions energy: -601.100 where: short stacking energy: -265.851 Base-Backbone interact. energy: -2.050 local terms energy: -301.600457 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -79.096 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -997.557334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.557334 (E_RNA) where: Base-Base interactions energy: -585.203 where: short stacking energy: -277.242 Base-Backbone interact. energy: -1.539 local terms energy: -302.814900 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -904.018167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.018167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.018167 (E_RNA) where: Base-Base interactions energy: -542.162 where: short stacking energy: -252.226 Base-Backbone interact. energy: -0.942 local terms energy: -252.914484 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -901.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.112760 (E_RNA) where: Base-Base interactions energy: -516.145 where: short stacking energy: -248.561 Base-Backbone interact. energy: 2.442 local terms energy: -281.409693 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -785.189280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.189280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.189280 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -216.534 Base-Backbone interact. energy: -2.530 local terms energy: -239.350584 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -54.663 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -777.900012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.900012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.900012 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -203.915 Base-Backbone interact. energy: -0.560 local terms energy: -233.891814 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -59.641 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -727.348664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.348664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.148664 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -183.348 Base-Backbone interact. energy: -0.268 local terms energy: -226.558420 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -48.235 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -722.426287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.426287 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.898 local terms energy: -215.614894 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -684.773187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.773187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573187 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -155.119 Base-Backbone interact. energy: 4.388 local terms energy: -215.205606 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -43.980 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -647.377357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.377357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.177357 (E_RNA) where: Base-Base interactions energy: -358.375 where: short stacking energy: -162.409 Base-Backbone interact. energy: 0.006 local terms energy: -182.807985 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1023.826920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.826920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.426920 (E_RNA) where: Base-Base interactions energy: -618.259 where: short stacking energy: -296.094 Base-Backbone interact. energy: 0.778 local terms energy: -301.945974 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -86.182 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1012.134962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.134962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.134962 (E_RNA) where: Base-Base interactions energy: -612.770 where: short stacking energy: -272.557 Base-Backbone interact. energy: -2.350 local terms energy: -289.015651 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -84.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -935.935405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.935405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.935405 (E_RNA) where: Base-Base interactions energy: -546.433 where: short stacking energy: -266.562 Base-Backbone interact. energy: 0.489 local terms energy: -281.991503 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -78.719 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -875.830402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.830402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.830402 (E_RNA) where: Base-Base interactions energy: -508.371 where: short stacking energy: -231.051 Base-Backbone interact. energy: -0.225 local terms energy: -259.234735 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -63.714 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -784.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.229186 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -211.945 Base-Backbone interact. energy: -0.703 local terms energy: -247.034459 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -746.044024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.044024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.044024 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.576 local terms energy: -229.523059 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -50.133 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -714.152065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.152065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952065 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.440 local terms energy: -205.913558 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -42.172 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -703.552163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.552163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352163 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -182.790 Base-Backbone interact. energy: -0.909 local terms energy: -210.540597 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -42.558 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -690.388767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.388767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788767 (E_RNA) where: Base-Base interactions energy: -376.234 where: short stacking energy: -169.232 Base-Backbone interact. energy: -1.735 local terms energy: -209.819997 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -647.290179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.290179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890179 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -152.552 Base-Backbone interact. energy: 0.815 local terms energy: -195.996490 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1009.580654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.580654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.580654 (E_RNA) where: Base-Base interactions energy: -598.147 where: short stacking energy: -280.111 Base-Backbone interact. energy: -0.368 local terms energy: -303.065266 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -88.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1000.804614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.804614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.804614 (E_RNA) where: Base-Base interactions energy: -595.700 where: short stacking energy: -266.643 Base-Backbone interact. energy: -1.021 local terms energy: -296.083423 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -954.691121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.691121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.491121 (E_RNA) where: Base-Base interactions energy: -566.687 where: short stacking energy: -267.194 Base-Backbone interact. energy: -0.716 local terms energy: -281.088201 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -82.658 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -883.619726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.619726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.619726 (E_RNA) where: Base-Base interactions energy: -514.062 where: short stacking energy: -231.131 Base-Backbone interact. energy: -0.547 local terms energy: -261.010110 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -62.387 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -772.406444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.006444 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -198.930 Base-Backbone interact. energy: -0.291 local terms energy: -239.213389 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -51.067 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -767.742538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.742538 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -201.144 Base-Backbone interact. energy: -0.252 local terms energy: -227.619823 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.528 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -732.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.632876 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -187.350 Base-Backbone interact. energy: 1.949 local terms energy: -233.866506 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -51.611 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -698.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385738 (E_RNA) where: Base-Base interactions energy: -380.589 where: short stacking energy: -173.724 Base-Backbone interact. energy: -1.600 local terms energy: -214.196341 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -37.056 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: 261 Temperature: 1.300000 Total energy: -689.403575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.403575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403575 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -168.403 Base-Backbone interact. energy: -1.468 local terms energy: -214.967192 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -35.671 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: 261 Temperature: 1.350000 Total energy: -645.209134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209134 (E_RNA) where: Base-Base interactions energy: -352.790 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.049 local terms energy: -184.369456 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -998.266469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.266469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.266469 (E_RNA) where: Base-Base interactions energy: -604.922 where: short stacking energy: -292.346 Base-Backbone interact. energy: -0.001 local terms energy: -285.342816 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -994.256951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.256951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.056951 (E_RNA) where: Base-Base interactions energy: -599.722 where: short stacking energy: -270.509 Base-Backbone interact. energy: -0.462 local terms energy: -287.873361 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -79.226 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -949.535407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.535407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.535407 (E_RNA) where: Base-Base interactions energy: -560.383 where: short stacking energy: -263.879 Base-Backbone interact. energy: -0.163 local terms energy: -280.989420 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -888.996280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.996280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.996280 (E_RNA) where: Base-Base interactions energy: -518.001 where: short stacking energy: -234.410 Base-Backbone interact. energy: 1.900 local terms energy: -264.894953 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -68.795 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -811.572794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.572794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.372794 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -221.855 Base-Backbone interact. energy: -1.580 local terms energy: -251.409152 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -789.879672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.879672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.479672 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -201.005 Base-Backbone interact. energy: -1.252 local terms energy: -241.357070 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -51.964 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: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -730.925320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.925320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.925320 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -196.290 Base-Backbone interact. energy: 1.115 local terms energy: -217.410896 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -49.235 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -700.220856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.220856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020856 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -181.410 Base-Backbone interact. energy: 0.039 local terms energy: -201.872118 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.465 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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -701.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128910 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.045 local terms energy: -211.775532 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -634.517365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.517365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917365 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -154.938 Base-Backbone interact. energy: 1.256 local terms energy: -189.178748 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -995.956317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.956317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.956317 (E_RNA) where: Base-Base interactions energy: -595.617 where: short stacking energy: -278.055 Base-Backbone interact. energy: -1.195 local terms energy: -291.144283 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -79.235 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -999.147884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.147884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.147884 (E_RNA) where: Base-Base interactions energy: -607.795 where: short stacking energy: -272.757 Base-Backbone interact. energy: -0.301 local terms energy: -283.052193 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -974.083715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.083715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.083715 (E_RNA) where: Base-Base interactions energy: -571.674 where: short stacking energy: -262.396 Base-Backbone interact. energy: 1.265 local terms energy: -295.675015 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -886.951533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.951533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.951533 (E_RNA) where: Base-Base interactions energy: -509.700 where: short stacking energy: -239.444 Base-Backbone interact. energy: -0.193 local terms energy: -269.057897 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -61.452 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -811.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.663137 (E_RNA) where: Base-Base interactions energy: -463.544 where: short stacking energy: -223.914 Base-Backbone interact. energy: -0.690 local terms energy: -239.428891 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -55.186 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -794.269524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.269524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.069524 (E_RNA) where: Base-Base interactions energy: -452.566 where: short stacking energy: -214.788 Base-Backbone interact. energy: -0.454 local terms energy: -235.049437 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -55.003 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -742.525256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.525256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.925256 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -199.034 Base-Backbone interact. energy: -0.818 local terms energy: -222.678195 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -723.754044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.754044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.154044 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.246 local terms energy: -212.568764 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -44.129 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -682.266967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.266967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.266967 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -156.939 Base-Backbone interact. energy: 0.766 local terms energy: -219.888667 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -31.765 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -646.799295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.799295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599295 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -149.717 Base-Backbone interact. energy: -1.425 local terms energy: -196.977603 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1010.533765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.533765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.533765 (E_RNA) where: Base-Base interactions energy: -593.592 where: short stacking energy: -285.170 Base-Backbone interact. energy: -0.758 local terms energy: -308.183092 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -85.394 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1003.070782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.070782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.670782 (E_RNA) where: Base-Base interactions energy: -617.259 where: short stacking energy: -275.284 Base-Backbone interact. energy: -1.162 local terms energy: -280.249990 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -966.444178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.444178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.244178 (E_RNA) where: Base-Base interactions energy: -588.590 where: short stacking energy: -272.148 Base-Backbone interact. energy: -0.347 local terms energy: -271.306800 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -80.306 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -901.519933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.519933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.519933 (E_RNA) where: Base-Base interactions energy: -526.769 where: short stacking energy: -243.471 Base-Backbone interact. energy: -1.357 local terms energy: -265.394174 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -63.639 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -786.535761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.535761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.135761 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.107 local terms energy: -255.757103 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -46.893 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -788.616105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.616105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.616105 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -206.586 Base-Backbone interact. energy: 0.253 local terms energy: -237.860962 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -52.496 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -743.879784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.879784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.279784 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -199.026 Base-Backbone interact. energy: -0.498 local terms energy: -243.547540 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -712.665067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465067 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.821 local terms energy: -228.489484 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -35.800 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -669.429851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.429851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029851 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.113 local terms energy: -197.845561 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -36.169 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -622.480938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.480938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880938 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -131.377 Base-Backbone interact. energy: 2.599 local terms energy: -176.171875 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -988.773918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.773918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.773918 (E_RNA) where: Base-Base interactions energy: -590.078 where: short stacking energy: -275.412 Base-Backbone interact. energy: -1.030 local terms energy: -289.666295 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1010.905133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.905133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.705133 (E_RNA) where: Base-Base interactions energy: -611.198 where: short stacking energy: -276.275 Base-Backbone interact. energy: -2.323 local terms energy: -291.184581 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -84.042 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -969.652851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.652851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.452851 (E_RNA) where: Base-Base interactions energy: -575.923 where: short stacking energy: -269.459 Base-Backbone interact. energy: -0.094 local terms energy: -287.435379 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -78.827 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -877.424725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.424725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.424725 (E_RNA) where: Base-Base interactions energy: -524.130 where: short stacking energy: -242.798 Base-Backbone interact. energy: -1.360 local terms energy: -243.934689 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -60.926 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -819.056156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.056156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.056156 (E_RNA) where: Base-Base interactions energy: -461.363 where: short stacking energy: -209.916 Base-Backbone interact. energy: -0.574 local terms energy: -249.119955 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -58.064 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -787.438938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.438938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.838938 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -207.873 Base-Backbone interact. energy: 0.205 local terms energy: -247.635324 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -755.151756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.151756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.751756 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -204.261 Base-Backbone interact. energy: -0.783 local terms energy: -212.351231 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -53.974 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -724.026871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.026871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.026871 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -172.304 Base-Backbone interact. energy: 2.849 local terms energy: -230.136324 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -650.785856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.785856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785856 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -161.318 Base-Backbone interact. energy: 1.929 local terms energy: -196.014771 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -29.340 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -638.150620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.150620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350620 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.926 local terms energy: -178.594727 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -33.188 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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1032.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.805669 (E_RNA) where: Base-Base interactions energy: -612.427 where: short stacking energy: -277.119 Base-Backbone interact. energy: 0.336 local terms energy: -312.715427 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -991.823993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.823993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.823993 (E_RNA) where: Base-Base interactions energy: -596.602 where: short stacking energy: -282.584 Base-Backbone interact. energy: 1.264 local terms energy: -288.485989 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -89.289 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -959.595597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.595597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.595597 (E_RNA) where: Base-Base interactions energy: -572.676 where: short stacking energy: -271.539 Base-Backbone interact. energy: 0.493 local terms energy: -279.412864 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -909.952194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.952194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.952194 (E_RNA) where: Base-Base interactions energy: -529.819 where: short stacking energy: -247.533 Base-Backbone interact. energy: -0.315 local terms energy: -271.818819 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -64.407 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -818.135085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.135085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.535085 (E_RNA) where: Base-Base interactions energy: -476.698 where: short stacking energy: -223.262 Base-Backbone interact. energy: -0.619 local terms energy: -238.218519 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -62.599 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -790.953518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.953518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.953518 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -205.359 Base-Backbone interact. energy: -2.362 local terms energy: -238.813329 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -51.078 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -737.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.491073 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -197.860 Base-Backbone interact. energy: -0.830 local terms energy: -226.932652 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -47.403 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: 266 Temperature: 1.250000 Total energy: -731.848954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.848954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848954 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -179.881 Base-Backbone interact. energy: -1.895 local terms energy: -210.563868 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -665.623127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.623127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423127 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -153.365 Base-Backbone interact. energy: 1.062 local terms energy: -201.522500 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -35.003 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -618.455265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.455265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.255265 (E_RNA) where: Base-Base interactions energy: -314.284 where: short stacking energy: -133.091 Base-Backbone interact. energy: 1.502 local terms energy: -199.474103 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -27.064 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1023.925551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.925551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.525551 (E_RNA) where: Base-Base interactions energy: -618.755 where: short stacking energy: -274.689 Base-Backbone interact. energy: -1.020 local terms energy: -299.750536 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -78.563 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -995.267993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.267993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.067993 (E_RNA) where: Base-Base interactions energy: -595.575 where: short stacking energy: -291.095 Base-Backbone interact. energy: 1.334 local terms energy: -294.827019 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -84.449 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -959.561218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.561218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.161218 (E_RNA) where: Base-Base interactions energy: -573.904 where: short stacking energy: -268.379 Base-Backbone interact. energy: -0.377 local terms energy: -280.880489 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -82.638 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -892.297328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.297328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.297328 (E_RNA) where: Base-Base interactions energy: -518.835 where: short stacking energy: -248.327 Base-Backbone interact. energy: -0.847 local terms energy: -264.614775 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -65.173 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -811.853216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.853216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.653216 (E_RNA) where: Base-Base interactions energy: -450.614 where: short stacking energy: -224.749 Base-Backbone interact. energy: -2.714 local terms energy: -252.324788 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -770.550835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.550835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.350835 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -203.435 Base-Backbone interact. energy: -0.797 local terms energy: -236.747770 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -54.981 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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -746.269707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.269707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.269707 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -180.681 Base-Backbone interact. energy: -2.194 local terms energy: -226.473268 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -48.045 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -677.921019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921019 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.873 local terms energy: -183.746620 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -673.793228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.793228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.593228 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -152.863 Base-Backbone interact. energy: 2.011 local terms energy: -205.796406 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -30.136 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -611.456726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.456726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456726 (E_RNA) where: Base-Base interactions energy: -329.705 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.193 local terms energy: -173.559152 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1021.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.288141 (E_RNA) where: Base-Base interactions energy: -605.368 where: short stacking energy: -267.478 Base-Backbone interact. energy: -1.342 local terms energy: -306.577876 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -983.065830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.065830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.065830 (E_RNA) where: Base-Base interactions energy: -581.208 where: short stacking energy: -272.945 Base-Backbone interact. energy: -1.007 local terms energy: -292.851418 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -962.657593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.657593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.657593 (E_RNA) where: Base-Base interactions energy: -580.313 where: short stacking energy: -278.091 Base-Backbone interact. energy: -0.646 local terms energy: -273.698782 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -79.897 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -894.888798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.888798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.688798 (E_RNA) where: Base-Base interactions energy: -532.792 where: short stacking energy: -244.011 Base-Backbone interact. energy: -1.629 local terms energy: -254.267728 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -797.022178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.022178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.822178 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -213.232 Base-Backbone interact. energy: -1.379 local terms energy: -218.198207 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -787.892578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.892578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.492578 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -209.124 Base-Backbone interact. energy: 0.008 local terms energy: -235.258362 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -57.878 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -699.336083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.336083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336083 (E_RNA) where: Base-Base interactions energy: -381.226 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.553 local terms energy: -209.557154 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -42.289 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -686.936215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.936215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.936215 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -174.733 Base-Backbone interact. energy: 2.173 local terms energy: -200.791678 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -671.031498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.031498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831498 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -161.093 Base-Backbone interact. energy: -1.045 local terms energy: -209.047090 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -33.052 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -620.285071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.285071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.085071 (E_RNA) where: Base-Base interactions energy: -322.165 where: short stacking energy: -135.373 Base-Backbone interact. energy: -1.028 local terms energy: -190.891329 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -26.276 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1019.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.675063 (E_RNA) where: Base-Base interactions energy: -618.530 where: short stacking energy: -277.722 Base-Backbone interact. energy: 2.820 local terms energy: -297.964924 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -81.675 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -976.457364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.457364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.457364 (E_RNA) where: Base-Base interactions energy: -570.428 where: short stacking energy: -269.722 Base-Backbone interact. energy: -0.444 local terms energy: -297.585451 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -985.071972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.071972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.071972 (E_RNA) where: Base-Base interactions energy: -577.621 where: short stacking energy: -282.518 Base-Backbone interact. energy: -0.905 local terms energy: -298.546028 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -882.348029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.348029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.348029 (E_RNA) where: Base-Base interactions energy: -509.518 where: short stacking energy: -230.950 Base-Backbone interact. energy: -2.122 local terms energy: -262.707597 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -61.191 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -800.641009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.641009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.441009 (E_RNA) where: Base-Base interactions energy: -448.859 where: short stacking energy: -201.378 Base-Backbone interact. energy: -0.031 local terms energy: -245.550695 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -762.975804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.975804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.975804 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -186.629 Base-Backbone interact. energy: 0.938 local terms energy: -235.338000 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -44.740 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -705.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259208 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -172.692 Base-Backbone interact. energy: 0.692 local terms energy: -210.513663 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -27.981 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: 269 Temperature: 1.250000 Total energy: -702.966681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.966681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566681 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -165.799 Base-Backbone interact. energy: 1.048 local terms energy: -204.848326 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -664.092948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.092948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.892948 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -170.325 Base-Backbone interact. energy: 5.634 local terms energy: -193.260426 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -39.564 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -620.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.261003 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -148.085 Base-Backbone interact. energy: 0.136 local terms energy: -172.191124 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -25.562 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1017.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.872019 (E_RNA) where: Base-Base interactions energy: -613.342 where: short stacking energy: -265.104 Base-Backbone interact. energy: -0.173 local terms energy: -296.356605 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -992.279393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.279393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.879393 (E_RNA) where: Base-Base interactions energy: -597.565 where: short stacking energy: -287.497 Base-Backbone interact. energy: -0.426 local terms energy: -289.888069 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -982.136895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.136895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.136895 (E_RNA) where: Base-Base interactions energy: -584.365 where: short stacking energy: -283.725 Base-Backbone interact. energy: -0.679 local terms energy: -289.093643 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -82.485 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -859.886235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.886235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.886235 (E_RNA) where: Base-Base interactions energy: -496.726 where: short stacking energy: -231.798 Base-Backbone interact. energy: 1.669 local terms energy: -256.830062 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -56.579 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -828.729877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.729877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.329877 (E_RNA) where: Base-Base interactions energy: -489.299 where: short stacking energy: -216.753 Base-Backbone interact. energy: -1.655 local terms energy: -233.375495 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -62.750 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -767.993182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.993182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.593182 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -205.258 Base-Backbone interact. energy: -1.242 local terms energy: -238.016999 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -51.349 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -750.177644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.177644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.177644 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -189.569 Base-Backbone interact. energy: -1.476 local terms energy: -221.790604 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -50.552 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -693.156367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.156367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156367 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.659 local terms energy: -205.642562 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -670.403547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.403547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203547 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.304 local terms energy: -202.208378 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -26.445 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -613.102434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.102434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102434 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -132.413 Base-Backbone interact. energy: 1.749 local terms energy: -185.176798 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1025.012067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.012067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.012067 (E_RNA) where: Base-Base interactions energy: -615.464 where: short stacking energy: -285.144 Base-Backbone interact. energy: -0.949 local terms energy: -300.599517 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -983.382707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.382707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.382707 (E_RNA) where: Base-Base interactions energy: -593.391 where: short stacking energy: -277.002 Base-Backbone interact. energy: -1.575 local terms energy: -280.416364 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -992.275132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.275132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.075132 (E_RNA) where: Base-Base interactions energy: -580.201 where: short stacking energy: -280.256 Base-Backbone interact. energy: -1.112 local terms energy: -304.761969 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -87.619 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -869.846030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.846030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.846030 (E_RNA) where: Base-Base interactions energy: -513.050 where: short stacking energy: -238.152 Base-Backbone interact. energy: -0.903 local terms energy: -247.892791 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -69.866 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -878.301836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.301836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.101836 (E_RNA) where: Base-Base interactions energy: -502.443 where: short stacking energy: -235.898 Base-Backbone interact. energy: -0.697 local terms energy: -268.961007 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -751.618447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.618447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.218447 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -196.930 Base-Backbone interact. energy: -1.328 local terms energy: -213.360537 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -44.347 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -729.696820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.696820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.696820 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -186.503 Base-Backbone interact. energy: -1.027 local terms energy: -227.272849 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -30.678 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -692.309787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.309787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309787 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -174.825 Base-Backbone interact. energy: -0.486 local terms energy: -212.949180 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -653.063805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.063805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863805 (E_RNA) where: Base-Base interactions energy: -357.564 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.646 local terms energy: -188.653340 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -31.327 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -614.432744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832744 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.338 local terms energy: -180.152982 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1007.481160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.481160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.081160 (E_RNA) where: Base-Base interactions energy: -598.846 where: short stacking energy: -287.521 Base-Backbone interact. energy: -1.363 local terms energy: -302.872104 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1009.388715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.388715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.388715 (E_RNA) where: Base-Base interactions energy: -605.305 where: short stacking energy: -269.840 Base-Backbone interact. energy: 0.670 local terms energy: -296.753688 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -82.735 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -997.922553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.922553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.522553 (E_RNA) where: Base-Base interactions energy: -587.242 where: short stacking energy: -286.565 Base-Backbone interact. energy: -1.517 local terms energy: -304.764012 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -886.561873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.561873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.561873 (E_RNA) where: Base-Base interactions energy: -537.859 where: short stacking energy: -250.857 Base-Backbone interact. energy: 1.806 local terms energy: -242.508879 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -65.829 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -841.234165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.234165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.234165 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -213.639 Base-Backbone interact. energy: -0.229 local terms energy: -243.509501 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -62.262 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -787.898276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.898276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698276 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -225.411 Base-Backbone interact. energy: -0.541 local terms energy: -245.308373 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -60.268 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -741.376104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.376104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.176104 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -188.283 Base-Backbone interact. energy: -1.375 local terms energy: -239.127926 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -722.191330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.191330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.791330 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -198.901 Base-Backbone interact. energy: 1.974 local terms energy: -201.847278 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -638.201409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.201409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201409 (E_RNA) where: Base-Base interactions energy: -346.645 where: short stacking energy: -144.646 Base-Backbone interact. energy: 1.573 local terms energy: -185.129729 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -14.356 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -609.270990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870990 (E_RNA) where: Base-Base interactions energy: -324.884 where: short stacking energy: -148.335 Base-Backbone interact. energy: 0.400 local terms energy: -189.386883 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1038.535850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.535850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.535850 (E_RNA) where: Base-Base interactions energy: -613.379 where: short stacking energy: -292.107 Base-Backbone interact. energy: -0.644 local terms energy: -316.512424 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -63.910 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -999.110466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.110466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.110466 (E_RNA) where: Base-Base interactions energy: -592.784 where: short stacking energy: -285.135 Base-Backbone interact. energy: -1.843 local terms energy: -296.483055 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -976.750083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.750083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.750083 (E_RNA) where: Base-Base interactions energy: -582.205 where: short stacking energy: -259.561 Base-Backbone interact. energy: -1.983 local terms energy: -284.561775 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -870.030634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.030634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.830634 (E_RNA) where: Base-Base interactions energy: -509.219 where: short stacking energy: -239.831 Base-Backbone interact. energy: 2.099 local terms energy: -256.710850 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -860.763223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.763223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.363223 (E_RNA) where: Base-Base interactions energy: -495.255 where: short stacking energy: -240.820 Base-Backbone interact. energy: -1.385 local terms energy: -259.723871 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -69.888 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -753.213503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.213503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.213503 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -203.815 Base-Backbone interact. energy: -1.348 local terms energy: -227.863132 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -49.934 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -734.839895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.839895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.639895 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.510 local terms energy: -209.251444 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -693.619717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.619717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419717 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -177.507 Base-Backbone interact. energy: 0.929 local terms energy: -199.971748 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -665.768486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.768486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768486 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -141.363 Base-Backbone interact. energy: 2.637 local terms energy: -187.992978 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -24.080 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -599.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892211 (E_RNA) where: Base-Base interactions energy: -322.045 where: short stacking energy: -135.072 Base-Backbone interact. energy: 0.737 local terms energy: -171.583901 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -17.858 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: 274 Temperature: 0.900000 Total energy: -1002.688266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.688266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.688266 (E_RNA) where: Base-Base interactions energy: -587.959 where: short stacking energy: -267.571 Base-Backbone interact. energy: -0.938 local terms energy: -305.790815 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1005.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.567369 (E_RNA) where: Base-Base interactions energy: -596.959 where: short stacking energy: -299.183 Base-Backbone interact. energy: 0.135 local terms energy: -304.744270 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -89.454 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -976.440776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.440776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.440776 (E_RNA) where: Base-Base interactions energy: -581.431 where: short stacking energy: -263.628 Base-Backbone interact. energy: 0.984 local terms energy: -287.993572 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -78.297 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -857.203937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.203937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.203937 (E_RNA) where: Base-Base interactions energy: -496.432 where: short stacking energy: -219.157 Base-Backbone interact. energy: -0.978 local terms energy: -251.793610 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -58.638 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -861.772163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.772163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.572163 (E_RNA) where: Base-Base interactions energy: -492.186 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.060 local terms energy: -263.325273 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -732.006343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.006343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.006343 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -199.584 Base-Backbone interact. energy: -1.325 local terms energy: -201.453967 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -37.769 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -746.131711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.131711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.931711 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -199.282 Base-Backbone interact. energy: -0.282 local terms energy: -221.125918 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -751.177671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.177671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.577671 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.997 local terms energy: -227.246162 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -47.083 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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -640.060442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.060442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460442 (E_RNA) where: Base-Base interactions energy: -351.770 where: short stacking energy: -154.841 Base-Backbone interact. energy: 0.191 local terms energy: -185.881533 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -618.948739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.948739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948739 (E_RNA) where: Base-Base interactions energy: -336.909 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.830 local terms energy: -173.209854 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -977.041477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.041477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.841477 (E_RNA) where: Base-Base interactions energy: -568.378 where: short stacking energy: -260.116 Base-Backbone interact. energy: -1.931 local terms energy: -300.532326 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1020.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.459162 (E_RNA) where: Base-Base interactions energy: -615.777 where: short stacking energy: -289.101 Base-Backbone interact. energy: -1.294 local terms energy: -295.387843 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -82.956 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -967.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.911625 (E_RNA) where: Base-Base interactions energy: -571.883 where: short stacking energy: -276.684 Base-Backbone interact. energy: -0.355 local terms energy: -288.672926 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -83.131 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -852.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.404579 (E_RNA) where: Base-Base interactions energy: -473.727 where: short stacking energy: -227.011 Base-Backbone interact. energy: -0.911 local terms energy: -271.765712 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -834.361782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.361782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.161782 (E_RNA) where: Base-Base interactions energy: -483.210 where: short stacking energy: -217.186 Base-Backbone interact. energy: -1.338 local terms energy: -243.614363 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -762.390171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.790171 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -204.769 Base-Backbone interact. energy: -2.238 local terms energy: -231.056229 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -741.798928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.798928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.598928 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -180.498 Base-Backbone interact. energy: -1.664 local terms energy: -237.517043 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -43.586 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -667.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.201869 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -153.785 Base-Backbone interact. energy: -1.339 local terms energy: -189.520879 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -702.189339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.189339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189339 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -179.308 Base-Backbone interact. energy: -0.981 local terms energy: -205.380084 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -38.280 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -607.070943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.870943 (E_RNA) where: Base-Base interactions energy: -325.510 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.555 local terms energy: -174.806048 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -23.452 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1012.595984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.595984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.395984 (E_RNA) where: Base-Base interactions energy: -624.619 where: short stacking energy: -281.423 Base-Backbone interact. energy: -0.370 local terms energy: -281.406835 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -975.199622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.199622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.199622 (E_RNA) where: Base-Base interactions energy: -595.316 where: short stacking energy: -267.899 Base-Backbone interact. energy: -1.296 local terms energy: -270.587837 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -946.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.179826 (E_RNA) where: Base-Base interactions energy: -557.628 where: short stacking energy: -257.894 Base-Backbone interact. energy: -1.930 local terms energy: -278.621557 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -77.541 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -880.989212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.989212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.789212 (E_RNA) where: Base-Base interactions energy: -506.851 where: short stacking energy: -221.480 Base-Backbone interact. energy: 0.394 local terms energy: -268.332040 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -788.735288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.735288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.935288 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -201.006 Base-Backbone interact. energy: -1.061 local terms energy: -244.386152 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -57.880 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -807.889328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.889328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.889328 (E_RNA) where: Base-Base interactions energy: -482.489 where: short stacking energy: -212.556 Base-Backbone interact. energy: 0.436 local terms energy: -217.836170 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -52.549 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -730.690002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.690002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.490002 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -180.638 Base-Backbone interact. energy: -0.267 local terms energy: -216.955939 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -49.452 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -652.500699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.500699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100699 (E_RNA) where: Base-Base interactions energy: -340.378 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.615 local terms energy: -207.106980 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -36.748 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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -676.348115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.348115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148115 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -144.174 Base-Backbone interact. energy: -2.220 local terms energy: -212.159192 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -31.666 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -643.801201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.801201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.401201 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -145.738 Base-Backbone interact. energy: -1.349 local terms energy: -186.881067 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -20.834 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: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1029.236569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.236569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.036569 (E_RNA) where: Base-Base interactions energy: -619.507 where: short stacking energy: -279.184 Base-Backbone interact. energy: 0.030 local terms energy: -303.559941 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -84.328 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -998.158262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.158262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.958262 (E_RNA) where: Base-Base interactions energy: -580.674 where: short stacking energy: -268.966 Base-Backbone interact. energy: -0.835 local terms energy: -310.449159 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -956.672512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.672512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.672512 (E_RNA) where: Base-Base interactions energy: -570.256 where: short stacking energy: -264.431 Base-Backbone interact. energy: -0.477 local terms energy: -277.939245 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -896.676969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.676969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.676969 (E_RNA) where: Base-Base interactions energy: -532.213 where: short stacking energy: -234.410 Base-Backbone interact. energy: 0.915 local terms energy: -257.379615 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -74.852 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -808.491312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.491312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.291312 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -215.429 Base-Backbone interact. energy: -1.461 local terms energy: -251.389332 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -832.424372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.424372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.624372 (E_RNA) where: Base-Base interactions energy: -491.939 where: short stacking energy: -200.476 Base-Backbone interact. energy: -0.709 local terms energy: -238.977010 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -736.499666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.499666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.499666 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.985 local terms energy: -229.989044 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -42.277 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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -661.277541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.277541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877541 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -163.277 Base-Backbone interact. energy: 0.213 local terms energy: -197.017650 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -26.701 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -695.978457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.978457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778457 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -172.430 Base-Backbone interact. energy: -1.070 local terms energy: -193.424157 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -31.898 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -641.859192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.859192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459192 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -159.777 Base-Backbone interact. energy: 3.408 local terms energy: -204.156314 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -34.794 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1017.411187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.411187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.011187 (E_RNA) where: Base-Base interactions energy: -615.601 where: short stacking energy: -279.090 Base-Backbone interact. energy: 0.327 local terms energy: -297.736732 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -81.642 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -984.230196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.230196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.230196 (E_RNA) where: Base-Base interactions energy: -592.278 where: short stacking energy: -281.801 Base-Backbone interact. energy: -1.074 local terms energy: -282.877745 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -923.535112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.535112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.535112 (E_RNA) where: Base-Base interactions energy: -549.464 where: short stacking energy: -268.876 Base-Backbone interact. energy: -1.195 local terms energy: -264.876092 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -905.651849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.651849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.651849 (E_RNA) where: Base-Base interactions energy: -527.626 where: short stacking energy: -247.796 Base-Backbone interact. energy: 0.047 local terms energy: -270.072674 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -72.725 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: 278 Temperature: 1.100000 Total energy: -866.718777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.718777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.718777 (E_RNA) where: Base-Base interactions energy: -507.550 where: short stacking energy: -229.736 Base-Backbone interact. energy: -0.691 local terms energy: -250.477957 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -57.951 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -802.869511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.869511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.869511 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -213.888 Base-Backbone interact. energy: -0.585 local terms energy: -228.603944 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -49.779 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -737.180558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.180558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980558 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -185.742 Base-Backbone interact. energy: 2.390 local terms energy: -230.713834 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -45.773 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -669.128518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.128518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928518 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.394 local terms energy: -201.434837 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -39.510 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -680.219153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.219153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419153 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -171.643 Base-Backbone interact. energy: -1.287 local terms energy: -196.556098 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -37.425 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: 278 Temperature: 1.350000 Total energy: -620.773022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.773022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573022 (E_RNA) where: Base-Base interactions energy: -335.328 where: short stacking energy: -143.449 Base-Backbone interact. energy: -1.451 local terms energy: -177.794622 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -12.376 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: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1031.099414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.099414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.099414 (E_RNA) where: Base-Base interactions energy: -615.825 where: short stacking energy: -288.036 Base-Backbone interact. energy: -1.169 local terms energy: -306.105562 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -86.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -977.103511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.103511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.103511 (E_RNA) where: Base-Base interactions energy: -583.429 where: short stacking energy: -268.193 Base-Backbone interact. energy: -1.409 local terms energy: -284.265831 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -923.766328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.766328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.766328 (E_RNA) where: Base-Base interactions energy: -535.620 where: short stacking energy: -242.702 Base-Backbone interact. energy: -0.246 local terms energy: -279.899949 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -889.356856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.356856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.156856 (E_RNA) where: Base-Base interactions energy: -511.291 where: short stacking energy: -239.281 Base-Backbone interact. energy: -1.247 local terms energy: -270.619589 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -812.648474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.648474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.648474 (E_RNA) where: Base-Base interactions energy: -458.961 where: short stacking energy: -215.597 Base-Backbone interact. energy: -0.735 local terms energy: -244.952130 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -61.677 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -784.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.369253 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -197.223 Base-Backbone interact. energy: 0.497 local terms energy: -233.973680 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -44.412 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -748.775592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.775592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.575592 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -188.267 Base-Backbone interact. energy: 0.659 local terms energy: -238.329576 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -744.829148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.829148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.429148 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -194.749 Base-Backbone interact. energy: -2.293 local terms energy: -222.632227 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -38.659 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: 279 Temperature: 1.300000 Total energy: -629.559847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.559847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.559847 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.570 local terms energy: -198.794039 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -25.786 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -628.860415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.860415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860415 (E_RNA) where: Base-Base interactions energy: -326.807 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.638 local terms energy: -193.415420 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1025.100310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.100310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.100310 (E_RNA) where: Base-Base interactions energy: -621.927 where: short stacking energy: -269.816 Base-Backbone interact. energy: -1.703 local terms energy: -293.470795 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -985.417031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.417031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.217031 (E_RNA) where: Base-Base interactions energy: -586.596 where: short stacking energy: -271.503 Base-Backbone interact. energy: -0.711 local terms energy: -291.910468 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -84.937 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -934.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.255014 (E_RNA) where: Base-Base interactions energy: -557.602 where: short stacking energy: -259.247 Base-Backbone interact. energy: -0.621 local terms energy: -270.031815 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -75.305 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -897.634040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.634040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.634040 (E_RNA) where: Base-Base interactions energy: -532.220 where: short stacking energy: -245.088 Base-Backbone interact. energy: -1.011 local terms energy: -256.403116 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -62.734 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: 280 Temperature: 1.100000 Total energy: -814.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.578716 (E_RNA) where: Base-Base interactions energy: -468.682 where: short stacking energy: -210.908 Base-Backbone interact. energy: -0.611 local terms energy: -239.285643 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -771.195923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.195923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.995923 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -200.146 Base-Backbone interact. energy: 0.383 local terms energy: -230.712569 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -58.602 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -748.832014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.832014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.632014 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -187.243 Base-Backbone interact. energy: 3.572 local terms energy: -233.122658 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -723.260888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.260888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.260888 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -194.787 Base-Backbone interact. energy: -0.680 local terms energy: -214.956532 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -613.385163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.385163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.585163 (E_RNA) where: Base-Base interactions energy: -331.702 where: short stacking energy: -139.919 Base-Backbone interact. energy: 2.015 local terms energy: -182.898285 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -15.852 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: 280 Temperature: 1.350000 Total energy: -668.273949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.273949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873949 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -161.807 Base-Backbone interact. energy: 1.203 local terms energy: -180.569778 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -36.500 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1012.958378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.958378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.758378 (E_RNA) where: Base-Base interactions energy: -616.094 where: short stacking energy: -264.583 Base-Backbone interact. energy: 2.443 local terms energy: -293.107152 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -985.535721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.535721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.535721 (E_RNA) where: Base-Base interactions energy: -582.142 where: short stacking energy: -272.744 Base-Backbone interact. energy: -1.497 local terms energy: -293.896269 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -83.196 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -964.933393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.933393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.733393 (E_RNA) where: Base-Base interactions energy: -565.990 where: short stacking energy: -258.741 Base-Backbone interact. energy: -1.465 local terms energy: -291.278415 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -86.812 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -860.653921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.653921 (E_RNA) where: Base-Base interactions energy: -494.689 where: short stacking energy: -216.089 Base-Backbone interact. energy: 0.167 local terms energy: -258.131898 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -63.312 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: 281 Temperature: 1.100000 Total energy: -858.077287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.077287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.477287 (E_RNA) where: Base-Base interactions energy: -486.482 where: short stacking energy: -210.421 Base-Backbone interact. energy: -0.582 local terms energy: -268.413103 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -65.786 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -769.638678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.638678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.438678 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -223.469 Base-Backbone interact. energy: -0.635 local terms energy: -224.424365 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -61.109 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -681.347455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.347455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147455 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -181.092 Base-Backbone interact. energy: 0.436 local terms energy: -203.230100 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.366 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -692.903865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.903865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503865 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.060 local terms energy: -198.716023 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -29.394 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -665.140651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.140651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540651 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.580 local terms energy: -207.029728 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -625.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138110 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -151.568 Base-Backbone interact. energy: 8.516 local terms energy: -179.548409 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1007.996082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.996082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.796082 (E_RNA) where: Base-Base interactions energy: -605.754 where: short stacking energy: -273.177 Base-Backbone interact. energy: -1.447 local terms energy: -294.594555 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -983.273581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.273581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.273581 (E_RNA) where: Base-Base interactions energy: -581.109 where: short stacking energy: -269.801 Base-Backbone interact. energy: -1.112 local terms energy: -293.052562 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -974.696293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.696293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.496293 (E_RNA) where: Base-Base interactions energy: -589.475 where: short stacking energy: -275.870 Base-Backbone interact. energy: 0.349 local terms energy: -279.370045 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -85.412 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -862.835073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.835073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.635073 (E_RNA) where: Base-Base interactions energy: -497.157 where: short stacking energy: -219.647 Base-Backbone interact. energy: -1.342 local terms energy: -258.135509 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -870.599629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.599629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.599629 (E_RNA) where: Base-Base interactions energy: -516.907 where: short stacking energy: -233.848 Base-Backbone interact. energy: 3.273 local terms energy: -248.965898 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -71.127 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -748.540881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.540881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.940881 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -188.646 Base-Backbone interact. energy: -0.222 local terms energy: -236.273309 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -734.046200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.046200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.846200 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -177.648 Base-Backbone interact. energy: -1.644 local terms energy: -216.714522 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -37.511 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -671.444827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.444827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244827 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -163.673 Base-Backbone interact. energy: -2.183 local terms energy: -192.247085 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -25.931 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -707.480081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.480081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880081 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -180.950 Base-Backbone interact. energy: 1.238 local terms energy: -210.621325 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -627.202752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.202752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.002752 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -141.705 Base-Backbone interact. energy: -2.214 local terms energy: -187.607029 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -24.238 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1010.917196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.917196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.917196 (E_RNA) where: Base-Base interactions energy: -610.459 where: short stacking energy: -278.776 Base-Backbone interact. energy: -2.198 local terms energy: -290.260211 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1002.439860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.439860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.439860 (E_RNA) where: Base-Base interactions energy: -577.451 where: short stacking energy: -280.233 Base-Backbone interact. energy: -1.354 local terms energy: -315.634939 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -89.184 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -987.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.123114 (E_RNA) where: Base-Base interactions energy: -581.597 where: short stacking energy: -271.537 Base-Backbone interact. energy: -0.872 local terms energy: -296.653398 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -85.999 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -870.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.372979 (E_RNA) where: Base-Base interactions energy: -517.827 where: short stacking energy: -231.663 Base-Backbone interact. energy: 2.253 local terms energy: -246.799728 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -59.145 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -852.855340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.855340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.655340 (E_RNA) where: Base-Base interactions energy: -496.573 where: short stacking energy: -225.950 Base-Backbone interact. energy: -0.279 local terms energy: -249.803495 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -748.349669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.349669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.149669 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -211.052 Base-Backbone interact. energy: 1.930 local terms energy: -212.227904 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -58.392 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: 283 Temperature: 1.200000 Total energy: -685.412952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.412952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212952 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.826 local terms energy: -215.461826 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -715.151334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751334 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -165.148 Base-Backbone interact. energy: 0.286 local terms energy: -225.167714 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -34.553 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: 283 Temperature: 1.300000 Total energy: -644.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.453720 (E_RNA) where: Base-Base interactions energy: -356.365 where: short stacking energy: -153.210 Base-Backbone interact. energy: 1.420 local terms energy: -183.509165 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -31.888 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -640.470540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.470540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070540 (E_RNA) where: Base-Base interactions energy: -359.874 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.894 local terms energy: -175.303095 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -26.357 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: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1015.459678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.459678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.459678 (E_RNA) where: Base-Base interactions energy: -603.620 where: short stacking energy: -271.173 Base-Backbone interact. energy: -1.204 local terms energy: -302.636208 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -989.142440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.142440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.742440 (E_RNA) where: Base-Base interactions energy: -600.430 where: short stacking energy: -289.694 Base-Backbone interact. energy: -0.327 local terms energy: -283.985556 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -968.778085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.778085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.578085 (E_RNA) where: Base-Base interactions energy: -580.453 where: short stacking energy: -270.619 Base-Backbone interact. energy: -0.971 local terms energy: -281.154067 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -83.080 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -898.030969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.030969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.030969 (E_RNA) where: Base-Base interactions energy: -526.038 where: short stacking energy: -237.968 Base-Backbone interact. energy: -0.144 local terms energy: -263.848434 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -70.277 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -864.609390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.009390 (E_RNA) where: Base-Base interactions energy: -503.701 where: short stacking energy: -226.677 Base-Backbone interact. energy: -0.873 local terms energy: -257.435125 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -62.086 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -744.643011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.643011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.043011 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -198.755 Base-Backbone interact. energy: -0.737 local terms energy: -233.160448 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -715.345572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.345572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.545572 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -188.163 Base-Backbone interact. energy: -0.791 local terms energy: -207.952392 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -46.748 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -724.459747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.259747 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -182.292 Base-Backbone interact. energy: -1.617 local terms energy: -205.914926 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -666.035555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.035555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635555 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -189.603 Base-Backbone interact. energy: -0.989 local terms energy: -194.006479 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -41.507 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: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -579.260069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.260069 (E_RNA) where: Base-Base interactions energy: -311.423 where: short stacking energy: -141.508 Base-Backbone interact. energy: 3.469 local terms energy: -181.306516 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -33.530 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1025.219164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.219164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.219164 (E_RNA) where: Base-Base interactions energy: -607.792 where: short stacking energy: -280.868 Base-Backbone interact. energy: -1.263 local terms energy: -308.163969 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -68.015 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -87.082 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -994.253489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.253489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.253489 (E_RNA) where: Base-Base interactions energy: -597.210 where: short stacking energy: -292.879 Base-Backbone interact. energy: -0.738 local terms energy: -288.305532 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -87.792 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -962.150970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.150970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.950970 (E_RNA) where: Base-Base interactions energy: -578.840 where: short stacking energy: -272.445 Base-Backbone interact. energy: 1.783 local terms energy: -278.894438 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -86.068 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -891.466274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.466274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.466274 (E_RNA) where: Base-Base interactions energy: -524.087 where: short stacking energy: -236.105 Base-Backbone interact. energy: -1.111 local terms energy: -258.268542 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -67.765 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -842.020036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.020036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.420036 (E_RNA) where: Base-Base interactions energy: -499.103 where: short stacking energy: -219.504 Base-Backbone interact. energy: 2.545 local terms energy: -242.862367 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -63.368 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: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -755.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.025460 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -208.564 Base-Backbone interact. energy: -0.438 local terms energy: -216.031303 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -41.409 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: 285 Temperature: 1.200000 Total energy: -708.908736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.908736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908736 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -188.402 Base-Backbone interact. energy: -1.081 local terms energy: -211.888725 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -41.848 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -732.678622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.678622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.478622 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -188.018 Base-Backbone interact. energy: -0.666 local terms energy: -218.215332 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -689.687266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.687266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887266 (E_RNA) where: Base-Base interactions energy: -359.521 where: short stacking energy: -173.394 Base-Backbone interact. energy: -1.096 local terms energy: -228.270379 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -47.681 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -590.293275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693275 (E_RNA) where: Base-Base interactions energy: -315.895 where: short stacking energy: -130.779 Base-Backbone interact. energy: -1.479 local terms energy: -179.319497 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -29.653 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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1029.300645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.300645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.300645 (E_RNA) where: Base-Base interactions energy: -608.377 where: short stacking energy: -289.648 Base-Backbone interact. energy: -2.278 local terms energy: -310.645693 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -90.421 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -982.095049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.095049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.095049 (E_RNA) where: Base-Base interactions energy: -577.213 where: short stacking energy: -272.906 Base-Backbone interact. energy: -1.025 local terms energy: -295.857199 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -88.357 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -964.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.373616 (E_RNA) where: Base-Base interactions energy: -583.040 where: short stacking energy: -271.044 Base-Backbone interact. energy: -0.400 local terms energy: -272.933731 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -903.567812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.567812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.367812 (E_RNA) where: Base-Base interactions energy: -521.598 where: short stacking energy: -235.993 Base-Backbone interact. energy: -0.849 local terms energy: -274.920385 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -855.612684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.612684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.612684 (E_RNA) where: Base-Base interactions energy: -480.869 where: short stacking energy: -221.312 Base-Backbone interact. energy: -2.218 local terms energy: -264.525635 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -68.392 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -760.160332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.160332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.960332 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -198.675 Base-Backbone interact. energy: 0.466 local terms energy: -244.529233 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -48.443 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -726.248034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.248034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.048034 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -175.113 Base-Backbone interact. energy: 0.470 local terms energy: -230.579713 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -43.653 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -686.210628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.210628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.210628 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.822 local terms energy: -205.824904 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -655.019532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.019532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819532 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -156.646 Base-Backbone interact. energy: 4.561 local terms energy: -189.633037 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -27.406 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -686.931530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.931530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131530 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -175.134 Base-Backbone interact. energy: 0.517 local terms energy: -204.046948 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -47.872 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1016.603144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.603144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.403144 (E_RNA) where: Base-Base interactions energy: -602.854 where: short stacking energy: -281.726 Base-Backbone interact. energy: -1.205 local terms energy: -306.344433 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -997.781756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.781756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.781756 (E_RNA) where: Base-Base interactions energy: -596.028 where: short stacking energy: -269.083 Base-Backbone interact. energy: -1.158 local terms energy: -292.595919 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -80.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -969.570307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.570307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.570307 (E_RNA) where: Base-Base interactions energy: -582.583 where: short stacking energy: -268.648 Base-Backbone interact. energy: -1.561 local terms energy: -277.426364 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -89.361 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -894.965690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.965690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.965690 (E_RNA) where: Base-Base interactions energy: -520.459 where: short stacking energy: -237.086 Base-Backbone interact. energy: 0.753 local terms energy: -267.259471 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -60.064 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -810.567092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.567092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.367092 (E_RNA) where: Base-Base interactions energy: -451.751 where: short stacking energy: -189.700 Base-Backbone interact. energy: -0.573 local terms energy: -252.042980 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -761.749239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.749239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.749239 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -205.966 Base-Backbone interact. energy: -0.843 local terms energy: -240.299592 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -48.798 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -724.164708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.164708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.164708 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -166.065 Base-Backbone interact. energy: -2.579 local terms energy: -228.865411 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -40.119 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -664.334331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.334331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134331 (E_RNA) where: Base-Base interactions energy: -355.743 where: short stacking energy: -155.846 Base-Backbone interact. energy: 1.281 local terms energy: -203.671749 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -32.611 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -669.357356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.357356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957356 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -164.420 Base-Backbone interact. energy: -1.132 local terms energy: -198.925718 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -28.363 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: 287 Temperature: 1.350000 Total energy: -663.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486605 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.221 local terms energy: -198.188411 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1031.650836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.650836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.650836 (E_RNA) where: Base-Base interactions energy: -619.898 where: short stacking energy: -285.166 Base-Backbone interact. energy: -1.759 local terms energy: -301.993821 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -85.074 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -993.896286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.896286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.696286 (E_RNA) where: Base-Base interactions energy: -600.831 where: short stacking energy: -282.878 Base-Backbone interact. energy: -0.409 local terms energy: -286.455870 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -87.306 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -971.702338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.702338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.702338 (E_RNA) where: Base-Base interactions energy: -557.244 where: short stacking energy: -264.564 Base-Backbone interact. energy: -1.291 local terms energy: -305.167541 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -88.991 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -898.778545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.778545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.778545 (E_RNA) where: Base-Base interactions energy: -518.473 where: short stacking energy: -235.494 Base-Backbone interact. energy: -0.349 local terms energy: -271.956177 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -829.138414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.138414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.938414 (E_RNA) where: Base-Base interactions energy: -477.682 where: short stacking energy: -217.216 Base-Backbone interact. energy: -0.003 local terms energy: -245.252981 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -752.029095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.029095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.029095 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -197.017 Base-Backbone interact. energy: -0.669 local terms energy: -234.884572 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -47.948 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: 288 Temperature: 1.200000 Total energy: -714.667556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.667556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.867556 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -180.603 Base-Backbone interact. energy: 6.325 local terms energy: -213.888263 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -45.244 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -701.849084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.849084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649084 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -170.390 Base-Backbone interact. energy: 4.102 local terms energy: -221.391178 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -45.125 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -670.214594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.214594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.214594 (E_RNA) where: Base-Base interactions energy: -354.859 where: short stacking energy: -155.448 Base-Backbone interact. energy: 2.014 local terms energy: -209.369693 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -32.874 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -674.469977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.469977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269977 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.975 local terms energy: -163.057391 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -28.075 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1015.417739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.417739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.417739 (E_RNA) where: Base-Base interactions energy: -611.509 where: short stacking energy: -283.783 Base-Backbone interact. energy: -1.050 local terms energy: -294.858651 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -87.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -996.421878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.421878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.221878 (E_RNA) where: Base-Base interactions energy: -590.330 where: short stacking energy: -268.300 Base-Backbone interact. energy: -0.708 local terms energy: -299.184441 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -963.508311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.508311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.508311 (E_RNA) where: Base-Base interactions energy: -570.336 where: short stacking energy: -277.754 Base-Backbone interact. energy: -0.521 local terms energy: -284.650845 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -912.394722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.394722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.394722 (E_RNA) where: Base-Base interactions energy: -539.280 where: short stacking energy: -244.747 Base-Backbone interact. energy: -1.918 local terms energy: -263.197223 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -67.316 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -871.418065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.418065 (E_RNA) where: Base-Base interactions energy: -506.707 where: short stacking energy: -241.557 Base-Backbone interact. energy: 0.979 local terms energy: -257.690420 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -724.321275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.321275 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -197.160 Base-Backbone interact. energy: -1.178 local terms energy: -218.109488 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -39.226 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -730.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.817024 (E_RNA) where: Base-Base interactions energy: -390.045 where: short stacking energy: -187.098 Base-Backbone interact. energy: -0.008 local terms energy: -232.763581 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -41.941 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: 289 Temperature: 1.250000 Total energy: -682.030809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.030809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030809 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.818 local terms energy: -180.933714 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -650.460293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.460293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260293 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.324 local terms energy: -203.511218 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -33.802 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -622.098120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.098120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.698120 (E_RNA) where: Base-Base interactions energy: -323.352 where: short stacking energy: -135.573 Base-Backbone interact. energy: 2.547 local terms energy: -196.892795 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1015.403367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.403367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.203367 (E_RNA) where: Base-Base interactions energy: -605.354 where: short stacking energy: -283.705 Base-Backbone interact. energy: -0.624 local terms energy: -303.225665 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -987.379924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.379924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.379924 (E_RNA) where: Base-Base interactions energy: -589.897 where: short stacking energy: -272.567 Base-Backbone interact. energy: -2.183 local terms energy: -287.300123 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -949.477415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.477415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.277415 (E_RNA) where: Base-Base interactions energy: -549.349 where: short stacking energy: -256.930 Base-Backbone interact. energy: -1.805 local terms energy: -292.123906 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -78.811 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -893.881398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.881398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.881398 (E_RNA) where: Base-Base interactions energy: -529.654 where: short stacking energy: -241.855 Base-Backbone interact. energy: 0.326 local terms energy: -256.553031 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -61.409 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -828.192601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.192601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.592601 (E_RNA) where: Base-Base interactions energy: -496.931 where: short stacking energy: -227.041 Base-Backbone interact. energy: -1.216 local terms energy: -227.446456 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -52.070 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -726.978543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.978543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.778543 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -183.588 Base-Backbone interact. energy: -0.478 local terms energy: -227.067979 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -39.549 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -699.837048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.837048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837048 (E_RNA) where: Base-Base interactions energy: -369.904 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.382 local terms energy: -221.550302 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -44.785 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: 290 Temperature: 1.250000 Total energy: -683.719404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.719404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319404 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -163.679 Base-Backbone interact. energy: 1.395 local terms energy: -212.026825 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -31.982 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -649.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.251778 (E_RNA) where: Base-Base interactions energy: -351.074 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.675 local terms energy: -193.503209 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -29.786 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: 290 Temperature: 1.350000 Total energy: -600.646789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.646789 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.096 local terms energy: -170.941566 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1026.651115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.651115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.451115 (E_RNA) where: Base-Base interactions energy: -614.461 where: short stacking energy: -278.607 Base-Backbone interact. energy: -2.283 local terms energy: -303.707045 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -987.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.403677 (E_RNA) where: Base-Base interactions energy: -595.421 where: short stacking energy: -272.806 Base-Backbone interact. energy: -0.755 local terms energy: -285.228500 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -77.674 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -982.169210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.169210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.169210 (E_RNA) where: Base-Base interactions energy: -585.463 where: short stacking energy: -273.538 Base-Backbone interact. energy: -1.502 local terms energy: -287.204266 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -87.653 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -905.216671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.216671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.216671 (E_RNA) where: Base-Base interactions energy: -545.413 where: short stacking energy: -249.780 Base-Backbone interact. energy: 0.720 local terms energy: -252.523863 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -68.649 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -862.599746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.599746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399746 (E_RNA) where: Base-Base interactions energy: -499.589 where: short stacking energy: -219.541 Base-Backbone interact. energy: 0.196 local terms energy: -257.007041 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -716.857326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.857326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857326 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -190.437 Base-Backbone interact. energy: -2.038 local terms energy: -215.487907 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -44.301 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: 291 Temperature: 1.200000 Total energy: -713.062172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.062172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662172 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.640 local terms energy: -223.098974 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -43.700 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -665.254130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.254130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054130 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -174.630 Base-Backbone interact. energy: 4.046 local terms energy: -180.705802 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -31.110 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -679.161668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.161668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161668 (E_RNA) where: Base-Base interactions energy: -379.375 where: short stacking energy: -163.753 Base-Backbone interact. energy: -1.056 local terms energy: -190.731193 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -34.858 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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -615.996642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996642 (E_RNA) where: Base-Base interactions energy: -326.023 where: short stacking energy: -128.595 Base-Backbone interact. energy: -2.025 local terms energy: -179.948029 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1023.419301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.419301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.419301 (E_RNA) where: Base-Base interactions energy: -610.389 where: short stacking energy: -275.661 Base-Backbone interact. energy: -0.139 local terms energy: -304.891473 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -999.938495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.938495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.938495 (E_RNA) where: Base-Base interactions energy: -599.034 where: short stacking energy: -287.119 Base-Backbone interact. energy: -1.442 local terms energy: -291.463116 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -981.494813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.494813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.494813 (E_RNA) where: Base-Base interactions energy: -582.135 where: short stacking energy: -276.296 Base-Backbone interact. energy: -0.793 local terms energy: -290.567028 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -88.065 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -908.175203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.175203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.975203 (E_RNA) where: Base-Base interactions energy: -525.927 where: short stacking energy: -245.018 Base-Backbone interact. energy: 0.644 local terms energy: -276.691648 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -847.293140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.893140 (E_RNA) where: Base-Base interactions energy: -488.892 where: short stacking energy: -224.975 Base-Backbone interact. energy: 1.406 local terms energy: -255.407340 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -59.518 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -742.375800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.375800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975800 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -199.328 Base-Backbone interact. energy: -1.388 local terms energy: -215.809144 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -47.617 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -743.493870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.493870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.493870 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -188.443 Base-Backbone interact. energy: 3.133 local terms energy: -214.446317 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -47.338 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -696.158615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.158615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.958615 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.414 local terms energy: -203.737385 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -632.887651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.887651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887651 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -140.879 Base-Backbone interact. energy: 0.043 local terms energy: -174.842177 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -19.977 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -633.770397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.770397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.570397 (E_RNA) where: Base-Base interactions energy: -353.165 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.740 local terms energy: -173.665484 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1022.685375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.685375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.685375 (E_RNA) where: Base-Base interactions energy: -613.322 where: short stacking energy: -280.048 Base-Backbone interact. energy: -0.692 local terms energy: -300.670918 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -985.674313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.674313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.674313 (E_RNA) where: Base-Base interactions energy: -576.686 where: short stacking energy: -269.736 Base-Backbone interact. energy: -0.413 local terms energy: -300.576094 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -87.495 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -960.802033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.802033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.602033 (E_RNA) where: Base-Base interactions energy: -553.326 where: short stacking energy: -256.439 Base-Backbone interact. energy: -0.228 local terms energy: -301.048713 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -83.857 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -890.202917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.202917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.002917 (E_RNA) where: Base-Base interactions energy: -516.803 where: short stacking energy: -238.038 Base-Backbone interact. energy: -1.145 local terms energy: -266.054838 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -855.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.142644 (E_RNA) where: Base-Base interactions energy: -485.190 where: short stacking energy: -225.616 Base-Backbone interact. energy: -1.683 local terms energy: -260.269304 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -60.634 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -779.237178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.237178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.237178 (E_RNA) where: Base-Base interactions energy: -461.926 where: short stacking energy: -204.720 Base-Backbone interact. energy: -1.173 local terms energy: -208.138792 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -50.393 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -707.096036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896036 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -165.922 Base-Backbone interact. energy: 0.804 local terms energy: -232.301275 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -47.887 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -729.423294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.423294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.223294 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -187.421 Base-Backbone interact. energy: -1.187 local terms energy: -222.118726 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -691.312535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.312535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.112535 (E_RNA) where: Base-Base interactions energy: -378.475 where: short stacking energy: -173.958 Base-Backbone interact. energy: -1.328 local terms energy: -205.310001 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -33.406 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -640.038927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.038927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.038927 (E_RNA) where: Base-Base interactions energy: -349.413 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.716 local terms energy: -181.910001 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1031.597100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.597100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.597100 (E_RNA) where: Base-Base interactions energy: -607.046 where: short stacking energy: -292.680 Base-Backbone interact. energy: -1.447 local terms energy: -315.103488 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -90.209 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -989.171285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.171285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.171285 (E_RNA) where: Base-Base interactions energy: -597.477 where: short stacking energy: -284.085 Base-Backbone interact. energy: -1.389 local terms energy: -282.305756 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -961.345983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.345983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.145983 (E_RNA) where: Base-Base interactions energy: -567.623 where: short stacking energy: -261.965 Base-Backbone interact. energy: -0.966 local terms energy: -286.557403 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -934.922966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.922966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.722966 (E_RNA) where: Base-Base interactions energy: -559.834 where: short stacking energy: -251.033 Base-Backbone interact. energy: -3.963 local terms energy: -264.925151 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -859.966565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.966565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.566565 (E_RNA) where: Base-Base interactions energy: -502.089 where: short stacking energy: -222.202 Base-Backbone interact. energy: 1.079 local terms energy: -254.556476 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -63.198 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -758.640572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.640572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.640572 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -193.577 Base-Backbone interact. energy: -1.044 local terms energy: -201.562883 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -43.297 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: 294 Temperature: 1.200000 Total energy: -721.134792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.134792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.534792 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -188.751 Base-Backbone interact. energy: -0.884 local terms energy: -204.784554 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -670.919646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.919646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919646 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.741 local terms energy: -197.058085 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -694.056240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.056240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656240 (E_RNA) where: Base-Base interactions energy: -368.079 where: short stacking energy: -163.976 Base-Backbone interact. energy: -1.440 local terms energy: -220.137327 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -32.777 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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -629.761827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.761827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761827 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -155.783 Base-Backbone interact. energy: -1.100 local terms energy: -193.219095 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1017.702686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.702686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.502686 (E_RNA) where: Base-Base interactions energy: -600.713 where: short stacking energy: -275.929 Base-Backbone interact. energy: -3.094 local terms energy: -307.695708 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -983.250707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.250707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.050707 (E_RNA) where: Base-Base interactions energy: -572.550 where: short stacking energy: -275.723 Base-Backbone interact. energy: -0.642 local terms energy: -303.858241 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -86.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -960.432060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.432060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.032060 (E_RNA) where: Base-Base interactions energy: -580.029 where: short stacking energy: -274.658 Base-Backbone interact. energy: 0.885 local terms energy: -276.887296 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -926.717359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.717359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.717359 (E_RNA) where: Base-Base interactions energy: -551.632 where: short stacking energy: -251.336 Base-Backbone interact. energy: -0.810 local terms energy: -266.275735 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -67.877 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -862.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.557265 (E_RNA) where: Base-Base interactions energy: -495.581 where: short stacking energy: -223.144 Base-Backbone interact. energy: -1.173 local terms energy: -257.803342 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -738.399138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.399138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.999138 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.870 local terms energy: -229.501054 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -47.487 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -726.814860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.814860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.214860 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -180.541 Base-Backbone interact. energy: -0.430 local terms energy: -209.558397 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -706.383207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.383207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183207 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -174.409 Base-Backbone interact. energy: -1.796 local terms energy: -215.630150 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -700.810354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.810354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410354 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -169.934 Base-Backbone interact. energy: -1.501 local terms energy: -200.791551 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -30.685 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -613.856834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.856834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.256834 (E_RNA) where: Base-Base interactions energy: -335.021 where: short stacking energy: -141.314 Base-Backbone interact. energy: 1.028 local terms energy: -177.263987 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1016.178087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.178087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.778087 (E_RNA) where: Base-Base interactions energy: -605.528 where: short stacking energy: -291.384 Base-Backbone interact. energy: -0.841 local terms energy: -305.409124 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -986.513698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.513698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.313698 (E_RNA) where: Base-Base interactions energy: -586.027 where: short stacking energy: -278.791 Base-Backbone interact. energy: -1.566 local terms energy: -292.720235 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -984.051040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.051040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.851040 (E_RNA) where: Base-Base interactions energy: -595.776 where: short stacking energy: -275.067 Base-Backbone interact. energy: -1.173 local terms energy: -280.901796 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -82.068 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -919.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.584665 (E_RNA) where: Base-Base interactions energy: -544.307 where: short stacking energy: -246.505 Base-Backbone interact. energy: -1.924 local terms energy: -267.353366 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -861.257189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.257189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.057189 (E_RNA) where: Base-Base interactions energy: -501.863 where: short stacking energy: -225.315 Base-Backbone interact. energy: 0.361 local terms energy: -253.555762 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -722.496392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.496392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.096392 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -196.227 Base-Backbone interact. energy: -1.156 local terms energy: -218.588554 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -40.412 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -765.498301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.498301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.298301 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -187.809 Base-Backbone interact. energy: 1.348 local terms energy: -222.976805 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -45.881 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -673.042840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.042840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642840 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.298 local terms energy: -204.965101 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -29.734 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: 296 Temperature: 1.300000 Total energy: -656.629710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.629710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829710 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.008 local terms energy: -196.077859 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -34.552 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: 296 Temperature: 1.350000 Total energy: -662.290084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.290084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290084 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -160.753 Base-Backbone interact. energy: 0.195 local terms energy: -193.184104 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1016.784907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.784907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.784907 (E_RNA) where: Base-Base interactions energy: -605.790 where: short stacking energy: -288.265 Base-Backbone interact. energy: -0.980 local terms energy: -302.015356 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -88.806 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1004.823528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.823528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.623528 (E_RNA) where: Base-Base interactions energy: -597.530 where: short stacking energy: -284.690 Base-Backbone interact. energy: -1.170 local terms energy: -299.923636 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -84.577 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -985.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.288435 (E_RNA) where: Base-Base interactions energy: -583.068 where: short stacking energy: -273.257 Base-Backbone interact. energy: -1.177 local terms energy: -295.043906 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -81.846 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -881.518425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.518425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.518425 (E_RNA) where: Base-Base interactions energy: -514.355 where: short stacking energy: -234.459 Base-Backbone interact. energy: -0.422 local terms energy: -258.741149 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -62.692 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: 297 Temperature: 1.100000 Total energy: -915.625613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.425613 (E_RNA) where: Base-Base interactions energy: -539.212 where: short stacking energy: -247.306 Base-Backbone interact. energy: -1.285 local terms energy: -268.928675 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -813.769781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.769781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.769781 (E_RNA) where: Base-Base interactions energy: -472.632 where: short stacking energy: -207.315 Base-Backbone interact. energy: -0.072 local terms energy: -233.065626 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -702.770966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.770966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770966 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.160 local terms energy: -206.968842 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -33.219 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -699.612615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.612615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612615 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -178.244 Base-Backbone interact. energy: 1.108 local terms energy: -203.077610 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -657.504529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.504529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.104529 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.313 local terms energy: -204.428417 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -39.758 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: 297 Temperature: 1.350000 Total energy: -670.679662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.679662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879662 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -149.528 Base-Backbone interact. energy: 3.089 local terms energy: -221.867995 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1027.552559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.552559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.352559 (E_RNA) where: Base-Base interactions energy: -622.794 where: short stacking energy: -287.517 Base-Backbone interact. energy: -2.371 local terms energy: -296.187693 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -88.619 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -982.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.649871 (E_RNA) where: Base-Base interactions energy: -588.232 where: short stacking energy: -273.868 Base-Backbone interact. energy: -0.810 local terms energy: -285.608334 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -997.763874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.763874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.363874 (E_RNA) where: Base-Base interactions energy: -597.469 where: short stacking energy: -282.340 Base-Backbone interact. energy: -0.716 local terms energy: -295.178229 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -889.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.782428 (E_RNA) where: Base-Base interactions energy: -514.769 where: short stacking energy: -244.806 Base-Backbone interact. energy: -0.822 local terms energy: -266.191141 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -70.168 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: 298 Temperature: 1.100000 Total energy: -855.706395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.706395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.506395 (E_RNA) where: Base-Base interactions energy: -498.659 where: short stacking energy: -241.335 Base-Backbone interact. energy: -0.615 local terms energy: -250.232088 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -712.419523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.419523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219523 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.446 local terms energy: -200.023722 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -35.449 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: 298 Temperature: 1.200000 Total energy: -725.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.137848 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -185.626 Base-Backbone interact. energy: 0.195 local terms energy: -225.545588 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -42.200 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -686.423179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.423179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823179 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.360 local terms energy: -204.786385 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -42.759 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -657.099356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.099356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899356 (E_RNA) where: Base-Base interactions energy: -343.924 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.303 local terms energy: -206.672984 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -36.902 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -623.379402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.179402 (E_RNA) where: Base-Base interactions energy: -331.975 where: short stacking energy: -138.811 Base-Backbone interact. energy: -1.000 local terms energy: -184.204092 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1020.067964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.067964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.867964 (E_RNA) where: Base-Base interactions energy: -616.269 where: short stacking energy: -294.629 Base-Backbone interact. energy: -0.650 local terms energy: -296.949444 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -86.763 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1005.125356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.125356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.125356 (E_RNA) where: Base-Base interactions energy: -601.880 where: short stacking energy: -286.806 Base-Backbone interact. energy: -1.064 local terms energy: -294.182125 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -92.013 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -967.079867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.079867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.879867 (E_RNA) where: Base-Base interactions energy: -572.057 where: short stacking energy: -272.048 Base-Backbone interact. energy: -0.855 local terms energy: -287.968527 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -81.346 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -877.693574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.693574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.693574 (E_RNA) where: Base-Base interactions energy: -505.630 where: short stacking energy: -230.621 Base-Backbone interact. energy: 0.219 local terms energy: -264.282868 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -74.003 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -853.885210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.885210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.685210 (E_RNA) where: Base-Base interactions energy: -494.029 where: short stacking energy: -239.124 Base-Backbone interact. energy: 0.614 local terms energy: -254.269314 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -746.359462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.359462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.159462 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -195.349 Base-Backbone interact. energy: 2.519 local terms energy: -242.839411 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -51.629 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -697.334276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.334276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334276 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.802 local terms energy: -217.055267 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -41.802 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -685.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115449 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -176.598 Base-Backbone interact. energy: 0.917 local terms energy: -213.294827 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -34.824 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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -653.956628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.956628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756628 (E_RNA) where: Base-Base interactions energy: -337.875 where: short stacking energy: -133.790 Base-Backbone interact. energy: 0.305 local terms energy: -210.186907 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -27.767 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -613.901485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.901485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.901485 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.404 local terms energy: -171.567361 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1030.081368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.081368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.881368 (E_RNA) where: Base-Base interactions energy: -614.406 where: short stacking energy: -289.497 Base-Backbone interact. energy: -1.145 local terms energy: -308.330397 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1008.430156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.430156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.030156 (E_RNA) where: Base-Base interactions energy: -608.692 where: short stacking energy: -299.091 Base-Backbone interact. energy: 1.887 local terms energy: -297.225326 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -971.996889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.996889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.596889 (E_RNA) where: Base-Base interactions energy: -580.981 where: short stacking energy: -269.976 Base-Backbone interact. energy: -2.703 local terms energy: -283.912748 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -900.902821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.902821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.902821 (E_RNA) where: Base-Base interactions energy: -527.682 where: short stacking energy: -242.195 Base-Backbone interact. energy: -2.340 local terms energy: -262.881240 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -64.969 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -828.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.568639 (E_RNA) where: Base-Base interactions energy: -474.304 where: short stacking energy: -212.409 Base-Backbone interact. energy: -0.680 local terms energy: -245.585000 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -736.720852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.720852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.720852 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.887 local terms energy: -239.779588 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -37.366 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -741.398498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.398498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.998498 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.746 local terms energy: -243.254716 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -45.119 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -693.100910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.100910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100910 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -165.072 Base-Backbone interact. energy: 0.929 local terms energy: -201.282020 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -686.330875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.330875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930875 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -156.936 Base-Backbone interact. energy: -1.028 local terms energy: -217.136298 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -38.424 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: 300 Temperature: 1.350000 Total energy: -663.492550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.492550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292550 (E_RNA) where: Base-Base interactions energy: -351.791 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.879 local terms energy: -204.622803 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -37.408 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1032.509456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.509456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.509456 (E_RNA) where: Base-Base interactions energy: -620.704 where: short stacking energy: -301.346 Base-Backbone interact. energy: -0.322 local terms energy: -303.483445 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -87.937 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -997.304670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.304670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.104670 (E_RNA) where: Base-Base interactions energy: -596.417 where: short stacking energy: -281.577 Base-Backbone interact. energy: -0.885 local terms energy: -293.802079 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -91.571 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -999.098889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.098889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.098889 (E_RNA) where: Base-Base interactions energy: -594.631 where: short stacking energy: -265.313 Base-Backbone interact. energy: 1.201 local terms energy: -297.668693 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -83.249 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -883.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.161779 (E_RNA) where: Base-Base interactions energy: -513.692 where: short stacking energy: -236.587 Base-Backbone interact. energy: -0.424 local terms energy: -263.045381 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -818.973616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.973616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.973616 (E_RNA) where: Base-Base interactions energy: -454.179 where: short stacking energy: -209.407 Base-Backbone interact. energy: -0.726 local terms energy: -256.067909 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -62.681 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -785.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.280227 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -209.276 Base-Backbone interact. energy: 0.112 local terms energy: -254.127916 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -699.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877061 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.040 local terms energy: -213.515574 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -35.967 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: 301 Temperature: 1.250000 Total energy: -695.360641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.360641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160641 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.799 local terms energy: -210.863052 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -36.400 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -650.372138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.372138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172138 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.203 local terms energy: -196.024143 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -34.798 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -686.341256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.341256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741257 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.708 local terms energy: -211.415187 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1029.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.682468 (E_RNA) where: Base-Base interactions energy: -611.401 where: short stacking energy: -286.156 Base-Backbone interact. energy: -1.071 local terms energy: -309.210233 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -994.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.530619 (E_RNA) where: Base-Base interactions energy: -592.780 where: short stacking energy: -281.202 Base-Backbone interact. energy: -1.084 local terms energy: -294.666729 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -986.229286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.229286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.029286 (E_RNA) where: Base-Base interactions energy: -573.638 where: short stacking energy: -263.234 Base-Backbone interact. energy: -2.008 local terms energy: -304.383486 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -81.934 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -881.297575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.297575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.297575 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -234.687 Base-Backbone interact. energy: 0.130 local terms energy: -258.556282 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -64.726 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -824.220568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.220568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.220568 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -234.214 Base-Backbone interact. energy: 1.419 local terms energy: -245.461755 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -69.008 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -744.936934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.936934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.936934 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.619 local terms energy: -220.032484 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -48.323 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -711.383600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.383600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183600 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -187.897 Base-Backbone interact. energy: 0.270 local terms energy: -213.903334 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -36.627 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -646.680141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.680141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480141 (E_RNA) where: Base-Base interactions energy: -341.101 where: short stacking energy: -140.293 Base-Backbone interact. energy: 0.319 local terms energy: -199.697324 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -671.914315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.914315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514315 (E_RNA) where: Base-Base interactions energy: -362.511 where: short stacking energy: -149.748 Base-Backbone interact. energy: 1.000 local terms energy: -206.003705 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -34.221 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -627.445163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.445163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645163 (E_RNA) where: Base-Base interactions energy: -330.531 where: short stacking energy: -157.080 Base-Backbone interact. energy: 5.883 local terms energy: -201.997076 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -26.432 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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1032.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.051970 (E_RNA) where: Base-Base interactions energy: -603.457 where: short stacking energy: -290.275 Base-Backbone interact. energy: -0.529 local terms energy: -320.066053 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -995.700230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.700230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.700230 (E_RNA) where: Base-Base interactions energy: -604.842 where: short stacking energy: -263.286 Base-Backbone interact. energy: -1.485 local terms energy: -281.373383 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -978.388668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.188668 (E_RNA) where: Base-Base interactions energy: -574.323 where: short stacking energy: -271.110 Base-Backbone interact. energy: -0.949 local terms energy: -296.916955 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -86.448 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -902.770394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.770394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.370394 (E_RNA) where: Base-Base interactions energy: -536.675 where: short stacking energy: -236.598 Base-Backbone interact. energy: -1.858 local terms energy: -259.837622 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -68.223 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -815.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.678609 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.001 local terms energy: -250.873580 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -51.258 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -745.833979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.833979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.233979 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -185.543 Base-Backbone interact. energy: 0.128 local terms energy: -240.576515 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -712.477308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.477308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077308 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -178.276 Base-Backbone interact. energy: 3.238 local terms energy: -211.049377 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -36.579 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -705.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187147 (E_RNA) where: Base-Base interactions energy: -379.632 where: short stacking energy: -179.796 Base-Backbone interact. energy: -0.512 local terms energy: -217.043026 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -649.960881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.960881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560881 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.544 local terms energy: -200.566982 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -34.541 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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -642.413679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.413679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413679 (E_RNA) where: Base-Base interactions energy: -348.476 where: short stacking energy: -149.154 Base-Backbone interact. energy: 2.880 local terms energy: -188.817131 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1019.520677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.520677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.320677 (E_RNA) where: Base-Base interactions energy: -611.601 where: short stacking energy: -291.007 Base-Backbone interact. energy: -0.584 local terms energy: -301.135686 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -999.130862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.130862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.530862 (E_RNA) where: Base-Base interactions energy: -611.002 where: short stacking energy: -273.583 Base-Backbone interact. energy: -0.328 local terms energy: -285.200687 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -81.334 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -957.459561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.459561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.459561 (E_RNA) where: Base-Base interactions energy: -571.596 where: short stacking energy: -269.186 Base-Backbone interact. energy: -0.483 local terms energy: -277.379775 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -909.742772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.742772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.542772 (E_RNA) where: Base-Base interactions energy: -546.183 where: short stacking energy: -250.053 Base-Backbone interact. energy: 0.375 local terms energy: -257.734486 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -778.818926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.818926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.818926 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -201.138 Base-Backbone interact. energy: -1.426 local terms energy: -228.569288 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.763 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -767.538014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.538014 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.928 local terms energy: -225.090811 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -54.370 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -715.507296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.507296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107296 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -181.581 Base-Backbone interact. energy: 0.319 local terms energy: -221.404704 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -46.360 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -725.842988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.842988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.042988 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -185.776 Base-Backbone interact. energy: 0.385 local terms energy: -220.338798 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -36.428 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -645.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440830 (E_RNA) where: Base-Base interactions energy: -332.758 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.887 local terms energy: -203.796131 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -24.110 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -666.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177880 (E_RNA) where: Base-Base interactions energy: -359.774 where: short stacking energy: -164.438 Base-Backbone interact. energy: 0.076 local terms energy: -204.480065 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1023.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.097776 (E_RNA) where: Base-Base interactions energy: -606.515 where: short stacking energy: -285.309 Base-Backbone interact. energy: -0.980 local terms energy: -311.602461 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -69.582 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -88.805 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -996.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.304374 (E_RNA) where: Base-Base interactions energy: -595.588 where: short stacking energy: -268.646 Base-Backbone interact. energy: -1.198 local terms energy: -293.518404 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -86.134 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -986.351045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.351045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.151045 (E_RNA) where: Base-Base interactions energy: -598.251 where: short stacking energy: -281.745 Base-Backbone interact. energy: -0.342 local terms energy: -281.558105 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -85.246 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -906.739911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.739911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.539911 (E_RNA) where: Base-Base interactions energy: -527.315 where: short stacking energy: -226.186 Base-Backbone interact. energy: -0.302 local terms energy: -272.923311 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -806.497075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.497075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.497075 (E_RNA) where: Base-Base interactions energy: -465.321 where: short stacking energy: -206.095 Base-Backbone interact. energy: -1.003 local terms energy: -232.172871 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -57.204 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -776.128092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.128092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928092 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -199.170 Base-Backbone interact. energy: -0.943 local terms energy: -231.457313 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -700.207011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.207011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207011 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -168.389 Base-Backbone interact. energy: -1.184 local terms energy: -224.327598 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -49.501 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: 305 Temperature: 1.250000 Total energy: -710.161054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.161054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161054 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -194.664 Base-Backbone interact. energy: -1.220 local terms energy: -206.681513 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -651.794757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.794757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794757 (E_RNA) where: Base-Base interactions energy: -350.431 where: short stacking energy: -146.751 Base-Backbone interact. energy: 1.536 local terms energy: -194.899887 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -26.498 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -656.077303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.077303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.077303 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.277 local terms energy: -190.826423 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1039.103261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.103261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.103261 (E_RNA) where: Base-Base interactions energy: -629.864 where: short stacking energy: -306.880 Base-Backbone interact. energy: -0.507 local terms energy: -300.732849 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -85.848 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1001.143444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.143444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.143444 (E_RNA) where: Base-Base interactions energy: -601.238 where: short stacking energy: -276.919 Base-Backbone interact. energy: 1.670 local terms energy: -293.575672 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -970.373980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.373980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.173980 (E_RNA) where: Base-Base interactions energy: -583.668 where: short stacking energy: -285.960 Base-Backbone interact. energy: -1.053 local terms energy: -279.452496 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -86.218 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -895.484880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.484880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.484880 (E_RNA) where: Base-Base interactions energy: -518.411 where: short stacking energy: -229.743 Base-Backbone interact. energy: -1.663 local terms energy: -267.410573 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -825.026719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.026719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.626719 (E_RNA) where: Base-Base interactions energy: -459.904 where: short stacking energy: -211.934 Base-Backbone interact. energy: -0.892 local terms energy: -259.831253 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -61.787 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -811.500093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.500093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.500093 (E_RNA) where: Base-Base interactions energy: -467.481 where: short stacking energy: -223.638 Base-Backbone interact. energy: 1.197 local terms energy: -237.216722 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -56.795 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -704.869008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.869008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869008 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -168.528 Base-Backbone interact. energy: 5.016 local terms energy: -209.432982 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -37.502 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: 306 Temperature: 1.250000 Total energy: -685.852037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.852037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252037 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.970 local terms energy: -212.254513 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -29.706 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -666.723358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.723358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723358 (E_RNA) where: Base-Base interactions energy: -344.369 where: short stacking energy: -155.721 Base-Backbone interact. energy: 0.602 local terms energy: -214.956165 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -36.914 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -662.143466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.143466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943466 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -154.108 Base-Backbone interact. energy: 0.178 local terms energy: -188.130865 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -38.995 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1017.328655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.328655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.328655 (E_RNA) where: Base-Base interactions energy: -607.513 where: short stacking energy: -289.571 Base-Backbone interact. energy: -1.112 local terms energy: -300.703753 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -85.447 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -992.885483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.885483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.885483 (E_RNA) where: Base-Base interactions energy: -583.877 where: short stacking energy: -271.089 Base-Backbone interact. energy: -0.770 local terms energy: -300.238945 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -991.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.780784 (E_RNA) where: Base-Base interactions energy: -589.228 where: short stacking energy: -274.999 Base-Backbone interact. energy: -1.063 local terms energy: -293.490017 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -89.587 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -899.534065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.534065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.134065 (E_RNA) where: Base-Base interactions energy: -520.896 where: short stacking energy: -231.037 Base-Backbone interact. energy: -1.355 local terms energy: -272.882690 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -64.049 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -864.399446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.399446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399446 (E_RNA) where: Base-Base interactions energy: -487.481 where: short stacking energy: -230.908 Base-Backbone interact. energy: -0.207 local terms energy: -268.711344 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -60.838 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -765.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.462972 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -183.842 Base-Backbone interact. energy: 0.502 local terms energy: -218.851237 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -44.755 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -726.313860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.113860 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -192.669 Base-Backbone interact. energy: -0.973 local terms energy: -222.352874 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -41.953 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -695.680771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.680771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080771 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -158.004 Base-Backbone interact. energy: -2.035 local terms energy: -218.862580 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -37.990 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -672.597776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.597776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797776 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -149.656 Base-Backbone interact. energy: 0.020 local terms energy: -211.799048 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -38.007 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -642.252274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.252274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852274 (E_RNA) where: Base-Base interactions energy: -344.511 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.316 local terms energy: -193.025785 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -15.832 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: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1014.757466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.757466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.757466 (E_RNA) where: Base-Base interactions energy: -611.387 where: short stacking energy: -287.411 Base-Backbone interact. energy: -2.844 local terms energy: -292.526652 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -995.057961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.057961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.657961 (E_RNA) where: Base-Base interactions energy: -606.822 where: short stacking energy: -271.220 Base-Backbone interact. energy: -0.071 local terms energy: -283.764771 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -987.984302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.984302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.984302 (E_RNA) where: Base-Base interactions energy: -576.755 where: short stacking energy: -274.782 Base-Backbone interact. energy: -0.824 local terms energy: -302.405211 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -86.799 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -897.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.655424 (E_RNA) where: Base-Base interactions energy: -525.311 where: short stacking energy: -242.519 Base-Backbone interact. energy: -1.503 local terms energy: -265.841797 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -69.161 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -856.244335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.244335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.244335 (E_RNA) where: Base-Base interactions energy: -494.306 where: short stacking energy: -247.420 Base-Backbone interact. energy: -0.255 local terms energy: -253.682954 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -64.522 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -772.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.234703 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -191.694 Base-Backbone interact. energy: -0.672 local terms energy: -234.283889 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -41.317 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -717.900030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.900030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700030 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -164.003 Base-Backbone interact. energy: 2.042 local terms energy: -214.429730 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -41.746 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -704.805025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.805025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005025 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.932 local terms energy: -210.437461 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -37.737 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -664.074832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.274832 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -146.032 Base-Backbone interact. energy: -1.586 local terms energy: -204.769314 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -29.711 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -678.648371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.648371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648371 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -173.217 Base-Backbone interact. energy: 0.309 local terms energy: -197.083770 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1020.335997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.335997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.335997 (E_RNA) where: Base-Base interactions energy: -603.220 where: short stacking energy: -287.508 Base-Backbone interact. energy: -2.292 local terms energy: -306.823892 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -989.941012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.941012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.741012 (E_RNA) where: Base-Base interactions energy: -602.952 where: short stacking energy: -264.710 Base-Backbone interact. energy: -0.730 local terms energy: -280.059271 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -80.527 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -963.456322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.456322 (E_RNA) where: Base-Base interactions energy: -557.918 where: short stacking energy: -260.117 Base-Backbone interact. energy: -2.063 local terms energy: -295.475135 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -81.475 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -890.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.850540 (E_RNA) where: Base-Base interactions energy: -511.951 where: short stacking energy: -244.183 Base-Backbone interact. energy: 1.784 local terms energy: -272.683169 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -868.355844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.355844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.355844 (E_RNA) where: Base-Base interactions energy: -511.359 where: short stacking energy: -230.390 Base-Backbone interact. energy: 1.042 local terms energy: -250.039265 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -66.838 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -750.129468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.129468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.929468 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.519 local terms energy: -225.043075 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -48.071 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -731.992194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.992194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.592194 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -181.790 Base-Backbone interact. energy: 0.301 local terms energy: -226.652673 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -46.512 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -710.453235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.453235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453235 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.399 local terms energy: -216.451574 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -625.339451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.539451 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.576 local terms energy: -171.271246 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -25.901 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -675.979303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.979303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779303 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -151.401 Base-Backbone interact. energy: -2.467 local terms energy: -200.012919 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1006.224893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.224893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.224893 (E_RNA) where: Base-Base interactions energy: -588.149 where: short stacking energy: -265.852 Base-Backbone interact. energy: 0.945 local terms energy: -311.020474 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -67.962 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -83.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1026.233046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.233046 (E_RNA) where: Base-Base interactions energy: -613.116 where: short stacking energy: -284.920 Base-Backbone interact. energy: 1.080 local terms energy: -306.196224 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -966.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.884689 (E_RNA) where: Base-Base interactions energy: -579.528 where: short stacking energy: -265.192 Base-Backbone interact. energy: -0.768 local terms energy: -278.588825 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -899.150931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.150931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.150931 (E_RNA) where: Base-Base interactions energy: -530.894 where: short stacking energy: -231.532 Base-Backbone interact. energy: -0.470 local terms energy: -259.786888 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -68.098 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: 310 Temperature: 1.100000 Total energy: -829.677238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.677238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.277238 (E_RNA) where: Base-Base interactions energy: -475.289 where: short stacking energy: -228.834 Base-Backbone interact. energy: -0.949 local terms energy: -249.040023 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -772.401881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.401881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.401881 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -200.765 Base-Backbone interact. energy: -3.397 local terms energy: -228.200458 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.188 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -725.852303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.852303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.652303 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -185.319 Base-Backbone interact. energy: -1.146 local terms energy: -209.199650 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.071 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -712.135304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.135304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935304 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -187.606 Base-Backbone interact. energy: -0.568 local terms energy: -217.290141 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -43.432 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: 310 Temperature: 1.300000 Total energy: -697.993692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.993692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993692 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -171.499 Base-Backbone interact. energy: 2.426 local terms energy: -205.642128 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -40.294 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -660.089478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.089478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089478 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.098 local terms energy: -188.930325 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1019.268009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.268009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.268009 (E_RNA) where: Base-Base interactions energy: -599.724 where: short stacking energy: -265.012 Base-Backbone interact. energy: -1.122 local terms energy: -310.422099 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1002.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.758141 (E_RNA) where: Base-Base interactions energy: -597.974 where: short stacking energy: -275.616 Base-Backbone interact. energy: 0.947 local terms energy: -299.731180 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1003.468371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.468371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.468371 (E_RNA) where: Base-Base interactions energy: -597.439 where: short stacking energy: -279.584 Base-Backbone interact. energy: -0.341 local terms energy: -297.688094 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -903.003221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.003221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.603221 (E_RNA) where: Base-Base interactions energy: -524.008 where: short stacking energy: -228.055 Base-Backbone interact. energy: -1.116 local terms energy: -273.478975 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -63.420 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -839.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.658554 (E_RNA) where: Base-Base interactions energy: -500.612 where: short stacking energy: -235.593 Base-Backbone interact. energy: 1.894 local terms energy: -234.940837 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -775.538759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.538759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.338759 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -201.747 Base-Backbone interact. energy: -1.373 local terms energy: -227.725584 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -44.289 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -720.236694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.236694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.636694 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -178.611 Base-Backbone interact. energy: 0.386 local terms energy: -233.351030 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -704.099387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.099387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899387 (E_RNA) where: Base-Base interactions energy: -381.118 where: short stacking energy: -178.497 Base-Backbone interact. energy: 1.434 local terms energy: -218.215093 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -40.723 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -684.689924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.689924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089924 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -180.660 Base-Backbone interact. energy: 0.283 local terms energy: -190.130605 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -664.823733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.823733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823733 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -186.460 Base-Backbone interact. energy: 2.922 local terms energy: -163.296412 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1019.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.766007 (E_RNA) where: Base-Base interactions energy: -608.574 where: short stacking energy: -291.869 Base-Backbone interact. energy: -0.525 local terms energy: -302.666419 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -86.922 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1007.700788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.700788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.500788 (E_RNA) where: Base-Base interactions energy: -601.744 where: short stacking energy: -269.024 Base-Backbone interact. energy: -1.439 local terms energy: -298.318273 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -996.098857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.098857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.098857 (E_RNA) where: Base-Base interactions energy: -591.985 where: short stacking energy: -280.534 Base-Backbone interact. energy: -0.307 local terms energy: -295.806857 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -877.968699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.968699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.968699 (E_RNA) where: Base-Base interactions energy: -499.579 where: short stacking energy: -239.262 Base-Backbone interact. energy: -0.334 local terms energy: -270.055885 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -63.772 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: 312 Temperature: 1.100000 Total energy: -834.126474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.126474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.926474 (E_RNA) where: Base-Base interactions energy: -480.943 where: short stacking energy: -219.167 Base-Backbone interact. energy: -1.069 local terms energy: -245.914661 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -776.447747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.447747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.247747 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -188.231 Base-Backbone interact. energy: -2.792 local terms energy: -229.866495 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -47.191 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: 312 Temperature: 1.200000 Total energy: -719.144070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.144070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.144070 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -183.855 Base-Backbone interact. energy: 6.009 local terms energy: -215.718402 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -666.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642283 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -165.405 Base-Backbone interact. energy: -1.663 local terms energy: -184.293242 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -35.655 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -662.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533793 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.242 local terms energy: -191.185223 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -44.085 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -678.518147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.518147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118147 (E_RNA) where: Base-Base interactions energy: -364.259 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.901 local terms energy: -208.958361 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -40.936 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1009.030018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.030018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.830018 (E_RNA) where: Base-Base interactions energy: -607.447 where: short stacking energy: -285.440 Base-Backbone interact. energy: -1.554 local terms energy: -293.828988 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -82.690 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1009.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.864274 (E_RNA) where: Base-Base interactions energy: -611.737 where: short stacking energy: -279.039 Base-Backbone interact. energy: 0.391 local terms energy: -291.518163 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -994.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.187535 (E_RNA) where: Base-Base interactions energy: -596.445 where: short stacking energy: -274.625 Base-Backbone interact. energy: -1.108 local terms energy: -288.634488 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -85.364 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -890.936879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.936879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.336879 (E_RNA) where: Base-Base interactions energy: -513.200 where: short stacking energy: -243.599 Base-Backbone interact. energy: -1.556 local terms energy: -273.580845 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -69.003 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -841.303555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.303555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.303555 (E_RNA) where: Base-Base interactions energy: -488.907 where: short stacking energy: -224.040 Base-Backbone interact. energy: -1.959 local terms energy: -242.437443 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -67.461 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -806.539860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.539860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.539860 (E_RNA) where: Base-Base interactions energy: -445.647 where: short stacking energy: -198.389 Base-Backbone interact. energy: -2.744 local terms energy: -250.149531 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -53.784 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: 313 Temperature: 1.200000 Total energy: -719.593997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.593997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.393997 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -181.938 Base-Backbone interact. energy: 0.419 local terms energy: -196.596940 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -41.776 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -666.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072730 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -165.723 Base-Backbone interact. energy: 0.806 local terms energy: -194.506222 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -663.280281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.280281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680281 (E_RNA) where: Base-Base interactions energy: -358.896 where: short stacking energy: -164.567 Base-Backbone interact. energy: -1.656 local terms energy: -200.127874 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -692.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675584 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -154.959 Base-Backbone interact. energy: -1.307 local terms energy: -223.124476 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1021.939820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.939820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.939820 (E_RNA) where: Base-Base interactions energy: -619.161 where: short stacking energy: -287.182 Base-Backbone interact. energy: -1.325 local terms energy: -293.453624 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -83.243 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1003.754898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.754898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.354898 (E_RNA) where: Base-Base interactions energy: -598.809 where: short stacking energy: -283.201 Base-Backbone interact. energy: -2.049 local terms energy: -298.495906 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -88.055 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -974.454080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.454080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.454080 (E_RNA) where: Base-Base interactions energy: -574.765 where: short stacking energy: -272.220 Base-Backbone interact. energy: -0.714 local terms energy: -290.976013 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -911.415638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.415638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.415638 (E_RNA) where: Base-Base interactions energy: -507.739 where: short stacking energy: -244.071 Base-Backbone interact. energy: -0.629 local terms energy: -295.047924 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -75.759 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: 314 Temperature: 1.100000 Total energy: -842.272467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.272467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.272467 (E_RNA) where: Base-Base interactions energy: -506.196 where: short stacking energy: -229.077 Base-Backbone interact. energy: 0.848 local terms energy: -228.924807 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -60.587 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -766.533377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.533377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.733377 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -192.374 Base-Backbone interact. energy: 0.516 local terms energy: -221.019553 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -764.482120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.482120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.482120 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -187.868 Base-Backbone interact. energy: -0.274 local terms energy: -233.168360 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -47.847 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -651.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859208 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.506 local terms energy: -187.953018 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -24.458 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: 314 Temperature: 1.300000 Total energy: -692.607867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.607867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.607867 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -170.645 Base-Backbone interact. energy: -1.149 local terms energy: -215.735788 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -40.540 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -644.363981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.363981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963981 (E_RNA) where: Base-Base interactions energy: -333.284 where: short stacking energy: -134.811 Base-Backbone interact. energy: 2.447 local terms energy: -209.127404 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1032.096950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.096950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.096950 (E_RNA) where: Base-Base interactions energy: -612.271 where: short stacking energy: -282.413 Base-Backbone interact. energy: -0.806 local terms energy: -311.019815 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -87.419 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -993.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.901091 (E_RNA) where: Base-Base interactions energy: -591.388 where: short stacking energy: -269.124 Base-Backbone interact. energy: -0.599 local terms energy: -294.913843 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -991.000036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.000036 (E_RNA) where: Base-Base interactions energy: -587.296 where: short stacking energy: -278.291 Base-Backbone interact. energy: -0.385 local terms energy: -295.318459 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -84.918 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -907.102983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.102983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.102983 (E_RNA) where: Base-Base interactions energy: -534.416 where: short stacking energy: -243.523 Base-Backbone interact. energy: -0.754 local terms energy: -263.933117 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -76.892 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: 315 Temperature: 1.100000 Total energy: -830.169255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.169255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.169255 (E_RNA) where: Base-Base interactions energy: -482.598 where: short stacking energy: -211.502 Base-Backbone interact. energy: -1.732 local terms energy: -237.839495 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -783.085128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.685128 (E_RNA) where: Base-Base interactions energy: -449.645 where: short stacking energy: -200.605 Base-Backbone interact. energy: 2.853 local terms energy: -231.893365 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -47.185 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: 315 Temperature: 1.200000 Total energy: -759.383768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.383768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.983768 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -177.614 Base-Backbone interact. energy: 0.050 local terms energy: -226.230221 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -692.918379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.918379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718379 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -179.325 Base-Backbone interact. energy: -1.764 local terms energy: -197.996844 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -33.082 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -623.119141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.119141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719141 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.710 local terms energy: -175.899346 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -19.660 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: 315 Temperature: 1.350000 Total energy: -613.701635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.701635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101635 (E_RNA) where: Base-Base interactions energy: -336.317 where: short stacking energy: -145.994 Base-Backbone interact. energy: -1.246 local terms energy: -173.538435 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1042.773233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.773233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.773233 (E_RNA) where: Base-Base interactions energy: -616.755 where: short stacking energy: -278.255 Base-Backbone interact. energy: -2.070 local terms energy: -315.949225 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -87.172 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1000.787519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.787519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.787519 (E_RNA) where: Base-Base interactions energy: -601.757 where: short stacking energy: -269.173 Base-Backbone interact. energy: -1.176 local terms energy: -289.854257 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -925.333273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.333273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.533273 (E_RNA) where: Base-Base interactions energy: -548.026 where: short stacking energy: -261.290 Base-Backbone interact. energy: -0.375 local terms energy: -276.132366 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -79.385 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -972.538351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.538351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.538351 (E_RNA) where: Base-Base interactions energy: -585.492 where: short stacking energy: -272.996 Base-Backbone interact. energy: -0.162 local terms energy: -278.884447 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -85.216 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: 316 Temperature: 1.100000 Total energy: -836.449444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.449444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.449444 (E_RNA) where: Base-Base interactions energy: -495.549 where: short stacking energy: -212.288 Base-Backbone interact. energy: -1.567 local terms energy: -231.333947 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -782.701563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.701563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.501563 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -218.364 Base-Backbone interact. energy: 2.562 local terms energy: -235.665476 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -56.787 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -761.936549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.936549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.736549 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -200.445 Base-Backbone interact. energy: 0.530 local terms energy: -213.307307 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -49.477 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -685.781793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.781793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381793 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.877 local terms energy: -215.148685 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -643.747619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.747619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347619 (E_RNA) where: Base-Base interactions energy: -345.454 where: short stacking energy: -146.375 Base-Backbone interact. energy: -1.027 local terms energy: -192.867265 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -24.167 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -613.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.743022 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -146.907 Base-Backbone interact. energy: 2.485 local terms energy: -166.114407 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1024.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.848360 (E_RNA) where: Base-Base interactions energy: -612.873 where: short stacking energy: -277.971 Base-Backbone interact. energy: -1.975 local terms energy: -303.000534 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -980.808170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.808170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.608170 (E_RNA) where: Base-Base interactions energy: -596.343 where: short stacking energy: -259.963 Base-Backbone interact. energy: -0.291 local terms energy: -277.974277 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -76.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -930.831536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.831536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.431536 (E_RNA) where: Base-Base interactions energy: -532.874 where: short stacking energy: -258.860 Base-Backbone interact. energy: -1.132 local terms energy: -292.425125 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -923.262278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.262278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.262278 (E_RNA) where: Base-Base interactions energy: -546.638 where: short stacking energy: -254.737 Base-Backbone interact. energy: -0.992 local terms energy: -267.632041 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -76.791 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: 317 Temperature: 1.100000 Total energy: -832.400068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.400068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.200068 (E_RNA) where: Base-Base interactions energy: -482.601 where: short stacking energy: -212.835 Base-Backbone interact. energy: 2.177 local terms energy: -245.775539 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -817.831897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.831897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.831897 (E_RNA) where: Base-Base interactions energy: -481.962 where: short stacking energy: -200.936 Base-Backbone interact. energy: 1.166 local terms energy: -229.036626 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -47.334 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: 317 Temperature: 1.200000 Total energy: -761.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.275671 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -203.979 Base-Backbone interact. energy: -1.222 local terms energy: -220.362614 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -687.547863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.547863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347863 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -182.397 Base-Backbone interact. energy: 5.389 local terms energy: -190.699408 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -36.913 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -657.714177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.714177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714177 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -171.940 Base-Backbone interact. energy: 4.473 local terms energy: -180.701319 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -35.066 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -619.021086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.021086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021086 (E_RNA) where: Base-Base interactions energy: -325.355 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.488 local terms energy: -185.177509 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1028.342236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.342236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.342236 (E_RNA) where: Base-Base interactions energy: -623.474 where: short stacking energy: -286.239 Base-Backbone interact. energy: -0.498 local terms energy: -296.369591 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1028.083819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.083819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.083819 (E_RNA) where: Base-Base interactions energy: -608.605 where: short stacking energy: -284.358 Base-Backbone interact. energy: -1.425 local terms energy: -310.054244 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -985.486049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.486049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.486049 (E_RNA) where: Base-Base interactions energy: -583.512 where: short stacking energy: -273.363 Base-Backbone interact. energy: -1.685 local terms energy: -292.288426 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -930.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.058271 (E_RNA) where: Base-Base interactions energy: -546.005 where: short stacking energy: -261.669 Base-Backbone interact. energy: -2.122 local terms energy: -273.931102 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -78.388 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -836.489467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.489467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.289467 (E_RNA) where: Base-Base interactions energy: -485.492 where: short stacking energy: -222.945 Base-Backbone interact. energy: 1.425 local terms energy: -246.223248 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -798.176420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.176420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.576420 (E_RNA) where: Base-Base interactions energy: -477.609 where: short stacking energy: -209.213 Base-Backbone interact. energy: 7.097 local terms energy: -225.064204 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -764.000158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.000158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.600158 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -203.857 Base-Backbone interact. energy: -0.288 local terms energy: -235.310467 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -43.182 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -685.039488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.039488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839488 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -157.978 Base-Backbone interact. energy: -1.304 local terms energy: -203.529427 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -35.054 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -629.003210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.003210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803210 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -142.063 Base-Backbone interact. energy: 2.132 local terms energy: -198.617794 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -30.740 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -611.122786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.122786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322786 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.118 local terms energy: -178.930049 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1019.276627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.276627 (E_RNA) where: Base-Base interactions energy: -608.232 where: short stacking energy: -279.823 Base-Backbone interact. energy: -0.908 local terms energy: -302.137147 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1007.537569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.537569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.537569 (E_RNA) where: Base-Base interactions energy: -593.912 where: short stacking energy: -275.408 Base-Backbone interact. energy: -1.822 local terms energy: -303.803937 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -966.667402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.667402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.667402 (E_RNA) where: Base-Base interactions energy: -574.128 where: short stacking energy: -265.311 Base-Backbone interact. energy: 0.677 local terms energy: -285.215640 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -945.158050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.158050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.158050 (E_RNA) where: Base-Base interactions energy: -569.959 where: short stacking energy: -250.779 Base-Backbone interact. energy: 0.107 local terms energy: -267.305529 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -74.720 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -819.098035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.098035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.698035 (E_RNA) where: Base-Base interactions energy: -464.876 where: short stacking energy: -206.560 Base-Backbone interact. energy: -1.089 local terms energy: -248.732818 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -54.269 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -792.808028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.808028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.808028 (E_RNA) where: Base-Base interactions energy: -461.150 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.300 local terms energy: -223.358058 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -46.947 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: 319 Temperature: 1.200000 Total energy: -744.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.894632 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -184.028 Base-Backbone interact. energy: 1.577 local terms energy: -226.774331 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -38.875 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -661.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610026 (E_RNA) where: Base-Base interactions energy: -345.259 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.735 local terms energy: -207.616758 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -621.067065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.067065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667065 (E_RNA) where: Base-Base interactions energy: -339.116 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.654 local terms energy: -176.897066 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -18.108 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -608.111232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.711232 (E_RNA) where: Base-Base interactions energy: -331.472 where: short stacking energy: -135.414 Base-Backbone interact. energy: -0.426 local terms energy: -171.813567 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1015.454576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.454576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.454576 (E_RNA) where: Base-Base interactions energy: -602.484 where: short stacking energy: -272.160 Base-Backbone interact. energy: -0.634 local terms energy: -304.337116 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -994.941073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.941073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.741073 (E_RNA) where: Base-Base interactions energy: -591.801 where: short stacking energy: -277.091 Base-Backbone interact. energy: -2.145 local terms energy: -294.795665 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -81.414 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -978.083152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.083152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.883152 (E_RNA) where: Base-Base interactions energy: -591.170 where: short stacking energy: -277.680 Base-Backbone interact. energy: -0.131 local terms energy: -280.581580 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -83.230 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -924.619640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.419640 (E_RNA) where: Base-Base interactions energy: -525.588 where: short stacking energy: -264.420 Base-Backbone interact. energy: -0.879 local terms energy: -291.952278 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -85.680 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -815.434066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.434066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.234066 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -220.948 Base-Backbone interact. energy: -1.675 local terms energy: -225.510727 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -779.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476053 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -198.685 Base-Backbone interact. energy: -0.975 local terms energy: -231.731812 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -44.792 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: 320 Temperature: 1.200000 Total energy: -760.169987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.169987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.769987 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -196.096 Base-Backbone interact. energy: -0.682 local terms energy: -232.327291 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -46.655 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -697.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016779 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.544 local terms energy: -224.939001 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -36.910 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -662.656480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.656480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456480 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -164.587 Base-Backbone interact. energy: -1.238 local terms energy: -191.942418 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -32.424 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -636.239877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.239877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239877 (E_RNA) where: Base-Base interactions energy: -336.011 where: short stacking energy: -131.465 Base-Backbone interact. energy: 3.670 local terms energy: -195.898755 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1027.908687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.908687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.908687 (E_RNA) where: Base-Base interactions energy: -611.471 where: short stacking energy: -283.709 Base-Backbone interact. energy: -0.772 local terms energy: -307.665506 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -87.489 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -989.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.852621 (E_RNA) where: Base-Base interactions energy: -583.200 where: short stacking energy: -279.648 Base-Backbone interact. energy: -0.961 local terms energy: -297.691347 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -988.605155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.605155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.405155 (E_RNA) where: Base-Base interactions energy: -601.559 where: short stacking energy: -273.547 Base-Backbone interact. energy: -1.321 local terms energy: -279.525935 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -84.266 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -918.618909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.618909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.618909 (E_RNA) where: Base-Base interactions energy: -521.965 where: short stacking energy: -239.563 Base-Backbone interact. energy: -0.309 local terms energy: -288.344273 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -74.640 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: 321 Temperature: 1.100000 Total energy: -793.660416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.660416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.660416 (E_RNA) where: Base-Base interactions energy: -452.744 where: short stacking energy: -200.974 Base-Backbone interact. energy: -2.625 local terms energy: -230.290903 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -50.475 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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -778.044816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.044816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.044816 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -191.976 Base-Backbone interact. energy: -1.113 local terms energy: -227.916160 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -52.627 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: 321 Temperature: 1.200000 Total energy: -768.781138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.781138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.781138 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -198.632 Base-Backbone interact. energy: -0.159 local terms energy: -220.115291 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -46.761 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: 321 Temperature: 1.250000 Total energy: -675.672598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.672598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672598 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -166.429 Base-Backbone interact. energy: -1.731 local terms energy: -202.505665 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -656.586637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.586637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386637 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -161.034 Base-Backbone interact. energy: 5.700 local terms energy: -200.869044 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -30.004 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -621.847554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.847554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647554 (E_RNA) where: Base-Base interactions energy: -328.956 where: short stacking energy: -132.251 Base-Backbone interact. energy: 0.854 local terms energy: -187.546411 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1019.136091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.136091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.936091 (E_RNA) where: Base-Base interactions energy: -602.900 where: short stacking energy: -277.817 Base-Backbone interact. energy: -2.913 local terms energy: -307.122349 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -85.352 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1010.744230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.744230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.544230 (E_RNA) where: Base-Base interactions energy: -604.237 where: short stacking energy: -297.520 Base-Backbone interact. energy: 1.864 local terms energy: -302.171216 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -991.703966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.703966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.703966 (E_RNA) where: Base-Base interactions energy: -590.262 where: short stacking energy: -264.987 Base-Backbone interact. energy: -2.826 local terms energy: -290.616310 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -905.615987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.615987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.615987 (E_RNA) where: Base-Base interactions energy: -522.109 where: short stacking energy: -248.019 Base-Backbone interact. energy: -0.178 local terms energy: -275.329042 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -79.280 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: 322 Temperature: 1.100000 Total energy: -771.427453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.427453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.227453 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -186.340 Base-Backbone interact. energy: -0.641 local terms energy: -220.667606 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -780.859092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.859092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.659092 (E_RNA) where: Base-Base interactions energy: -453.349 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.743 local terms energy: -220.567787 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -47.996 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -727.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008951 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -173.573 Base-Backbone interact. energy: 1.526 local terms energy: -221.582122 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -37.168 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -682.871147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.871147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871147 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -173.094 Base-Backbone interact. energy: 0.848 local terms energy: -197.332057 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -649.590321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790321 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -153.567 Base-Backbone interact. energy: -1.158 local terms energy: -196.636327 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -29.323 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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -621.718086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.718086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118086 (E_RNA) where: Base-Base interactions energy: -325.574 where: short stacking energy: -123.035 Base-Backbone interact. energy: -0.515 local terms energy: -193.028745 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1021.176551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.176551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.976551 (E_RNA) where: Base-Base interactions energy: -604.747 where: short stacking energy: -271.993 Base-Backbone interact. energy: -1.650 local terms energy: -308.579249 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1004.804843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.804843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.804843 (E_RNA) where: Base-Base interactions energy: -603.774 where: short stacking energy: -300.085 Base-Backbone interact. energy: 1.229 local terms energy: -294.259885 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -92.114 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -979.902898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.902898 (E_RNA) where: Base-Base interactions energy: -575.384 where: short stacking energy: -265.388 Base-Backbone interact. energy: -1.641 local terms energy: -294.877980 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -900.377110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.377110 (E_RNA) where: Base-Base interactions energy: -522.371 where: short stacking energy: -245.901 Base-Backbone interact. energy: -1.576 local terms energy: -268.429372 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -77.950 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: 323 Temperature: 1.100000 Total energy: -787.879949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.879949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.679949 (E_RNA) where: Base-Base interactions energy: -461.517 where: short stacking energy: -202.269 Base-Backbone interact. energy: 0.780 local terms energy: -220.942342 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -785.019143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.019143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.819143 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -224.043 Base-Backbone interact. energy: 1.755 local terms energy: -237.265849 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -58.494 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -721.321644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.321644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.121644 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -176.304 Base-Backbone interact. energy: 0.733 local terms energy: -212.169429 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -47.731 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -676.230553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.230553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030553 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -157.980 Base-Backbone interact. energy: 0.371 local terms energy: -208.012843 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -34.142 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: 323 Temperature: 1.300000 Total energy: -658.011694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.011694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811694 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -150.087 Base-Backbone interact. energy: 0.235 local terms energy: -200.338789 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -32.700 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -673.780240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.780240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780240 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.961 local terms energy: -207.803459 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1025.821561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.821561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.821561 (E_RNA) where: Base-Base interactions energy: -617.410 where: short stacking energy: -288.590 Base-Backbone interact. energy: -0.610 local terms energy: -299.800933 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -996.471744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.471744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.271744 (E_RNA) where: Base-Base interactions energy: -598.289 where: short stacking energy: -276.580 Base-Backbone interact. energy: -0.935 local terms energy: -291.047940 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -980.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.492671 (E_RNA) where: Base-Base interactions energy: -578.864 where: short stacking energy: -273.057 Base-Backbone interact. energy: -1.750 local terms energy: -291.878489 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -86.651 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -909.091048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.091048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.091048 (E_RNA) where: Base-Base interactions energy: -535.361 where: short stacking energy: -252.638 Base-Backbone interact. energy: 1.482 local terms energy: -267.212270 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -69.464 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: 324 Temperature: 1.100000 Total energy: -797.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.356789 (E_RNA) where: Base-Base interactions energy: -463.847 where: short stacking energy: -208.705 Base-Backbone interact. energy: -0.093 local terms energy: -227.417169 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -826.867916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.867916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.467916 (E_RNA) where: Base-Base interactions energy: -465.309 where: short stacking energy: -229.310 Base-Backbone interact. energy: 0.920 local terms energy: -258.078608 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -66.703 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: 324 Temperature: 1.200000 Total energy: -728.204448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.204448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.204448 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -191.063 Base-Backbone interact. energy: 2.810 local terms energy: -223.427639 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -43.375 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: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -645.601405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.601405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.601405 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -146.587 Base-Backbone interact. energy: 0.317 local terms energy: -191.853058 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -660.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.229288 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.747 local terms energy: -184.544107 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -27.585 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -606.664169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464169 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.817 local terms energy: -173.117206 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -17.885 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: 325 Temperature: 0.900000 Total energy: -1031.417327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.417327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.417327 (E_RNA) where: Base-Base interactions energy: -614.557 where: short stacking energy: -285.457 Base-Backbone interact. energy: -0.500 local terms energy: -308.359724 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1005.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.177187 (E_RNA) where: Base-Base interactions energy: -606.910 where: short stacking energy: -280.765 Base-Backbone interact. energy: -0.163 local terms energy: -290.104211 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -974.462512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.462512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.462512 (E_RNA) where: Base-Base interactions energy: -579.612 where: short stacking energy: -264.881 Base-Backbone interact. energy: -1.720 local terms energy: -285.131075 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -909.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.154033 (E_RNA) where: Base-Base interactions energy: -517.127 where: short stacking energy: -263.253 Base-Backbone interact. energy: -0.375 local terms energy: -285.652299 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -810.059274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.059274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.659274 (E_RNA) where: Base-Base interactions energy: -454.286 where: short stacking energy: -216.251 Base-Backbone interact. energy: -1.358 local terms energy: -250.015070 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -60.147 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -751.247217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.247217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.247217 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -185.340 Base-Backbone interact. energy: -1.886 local terms energy: -230.701290 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -45.780 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -729.657158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.657158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.457158 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -182.839 Base-Backbone interact. energy: -0.870 local terms energy: -225.283267 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -36.032 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -696.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996588 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.691 local terms energy: -216.755711 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -646.089948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.089948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889948 (E_RNA) where: Base-Base interactions energy: -335.934 where: short stacking energy: -142.398 Base-Backbone interact. energy: -1.923 local terms energy: -202.032881 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -24.779 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -615.968554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.968554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768554 (E_RNA) where: Base-Base interactions energy: -340.837 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.665 local terms energy: -168.266272 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -13.549 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: 326 Temperature: 0.900000 Total energy: -1018.668997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.668997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.668997 (E_RNA) where: Base-Base interactions energy: -619.112 where: short stacking energy: -284.737 Base-Backbone interact. energy: -0.091 local terms energy: -291.466107 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -89.889 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -994.080718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.080718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.880718 (E_RNA) where: Base-Base interactions energy: -589.511 where: short stacking energy: -281.205 Base-Backbone interact. energy: -0.902 local terms energy: -297.468484 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -981.498826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.498826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.498826 (E_RNA) where: Base-Base interactions energy: -585.261 where: short stacking energy: -263.150 Base-Backbone interact. energy: -1.001 local terms energy: -287.237510 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -82.730 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -879.269519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.269519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.869519 (E_RNA) where: Base-Base interactions energy: -517.942 where: short stacking energy: -231.561 Base-Backbone interact. energy: -0.701 local terms energy: -256.226539 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -815.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.402786 (E_RNA) where: Base-Base interactions energy: -454.991 where: short stacking energy: -207.943 Base-Backbone interact. energy: -1.444 local terms energy: -250.967677 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -57.587 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -752.224080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.224080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.224080 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -191.025 Base-Backbone interact. energy: -0.516 local terms energy: -238.178079 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -50.998 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: 326 Temperature: 1.200000 Total energy: -726.729373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.729373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.729373 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -187.673 Base-Backbone interact. energy: -1.126 local terms energy: -218.037141 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -717.178158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.778158 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -179.189 Base-Backbone interact. energy: -1.341 local terms energy: -221.753227 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -50.776 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -643.091389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.091389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091389 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -141.729 Base-Backbone interact. energy: -1.090 local terms energy: -198.044007 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -19.567 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -621.052333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.052333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652333 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.620 local terms energy: -157.434389 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1030.084746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.084746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.084746 (E_RNA) where: Base-Base interactions energy: -624.201 where: short stacking energy: -296.222 Base-Backbone interact. energy: -0.128 local terms energy: -297.755851 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -85.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -992.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.949345 (E_RNA) where: Base-Base interactions energy: -591.156 where: short stacking energy: -267.998 Base-Backbone interact. energy: 0.106 local terms energy: -293.899240 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -995.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.704398 (E_RNA) where: Base-Base interactions energy: -593.894 where: short stacking energy: -273.636 Base-Backbone interact. energy: -0.506 local terms energy: -296.304349 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -85.027 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -848.557514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.557514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.357514 (E_RNA) where: Base-Base interactions energy: -488.815 where: short stacking energy: -229.497 Base-Backbone interact. energy: -0.545 local terms energy: -252.998242 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -879.763085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.763085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.563085 (E_RNA) where: Base-Base interactions energy: -512.186 where: short stacking energy: -237.734 Base-Backbone interact. energy: -0.518 local terms energy: -260.859659 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -736.786102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.786102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.786102 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.185 local terms energy: -218.078036 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -43.277 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -725.674633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.674633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.274633 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -190.084 Base-Backbone interact. energy: 7.312 local terms energy: -235.506025 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -670.945087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545087 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.664 local terms energy: -196.476411 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -41.514 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -697.414635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214635 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -165.293 Base-Backbone interact. energy: 2.698 local terms energy: -191.721280 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -610.290602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.890602 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -136.681 Base-Backbone interact. energy: 1.443 local terms energy: -166.202209 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1016.905464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.905464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.705464 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -302.844 Base-Backbone interact. energy: -0.466 local terms energy: -285.081839 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -86.064 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -998.095798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.095798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.895798 (E_RNA) where: Base-Base interactions energy: -578.862 where: short stacking energy: -279.140 Base-Backbone interact. energy: 0.999 local terms energy: -314.032877 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -83.970 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -985.697637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.697637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.697637 (E_RNA) where: Base-Base interactions energy: -584.798 where: short stacking energy: -275.670 Base-Backbone interact. energy: -0.507 local terms energy: -292.392584 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -835.197702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.197702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.997702 (E_RNA) where: Base-Base interactions energy: -490.567 where: short stacking energy: -215.169 Base-Backbone interact. energy: -1.183 local terms energy: -237.247949 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -886.676422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.676422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.276422 (E_RNA) where: Base-Base interactions energy: -501.039 where: short stacking energy: -247.875 Base-Backbone interact. energy: -0.198 local terms energy: -281.038979 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -65.843 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -69.235 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -747.054802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.054802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.854802 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -194.402 Base-Backbone interact. energy: -0.443 local terms energy: -224.259477 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.942 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -727.504389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.504389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.104389 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -189.667 Base-Backbone interact. energy: -2.123 local terms energy: -227.782100 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -52.060 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -716.255998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.255998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.255998 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.557 local terms energy: -218.357125 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -733.139244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.139244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.939244 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -187.981 Base-Backbone interact. energy: 2.010 local terms energy: -215.501225 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -37.355 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -600.492592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092592 (E_RNA) where: Base-Base interactions energy: -331.966 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.302 local terms energy: -163.823958 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1032.566513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.566513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.566513 (E_RNA) where: Base-Base interactions energy: -613.730 where: short stacking energy: -292.538 Base-Backbone interact. energy: 0.921 local terms energy: -311.757422 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1012.291569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.291569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.291569 (E_RNA) where: Base-Base interactions energy: -605.971 where: short stacking energy: -289.883 Base-Backbone interact. energy: -0.492 local terms energy: -297.828327 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -89.133 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -997.625757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.625757 (E_RNA) where: Base-Base interactions energy: -596.759 where: short stacking energy: -290.128 Base-Backbone interact. energy: -0.748 local terms energy: -292.118816 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -88.752 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -892.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.515366 (E_RNA) where: Base-Base interactions energy: -514.513 where: short stacking energy: -242.009 Base-Backbone interact. energy: 1.472 local terms energy: -271.473976 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -68.423 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: 329 Temperature: 1.100000 Total energy: -817.502739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.502739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.502739 (E_RNA) where: Base-Base interactions energy: -465.070 where: short stacking energy: -209.168 Base-Backbone interact. energy: -0.039 local terms energy: -244.393273 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -51.800 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -769.917210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.917210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.717210 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -193.890 Base-Backbone interact. energy: -1.025 local terms energy: -251.295319 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -48.714 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: 329 Temperature: 1.200000 Total energy: -783.184384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.184384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.184384 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -210.848 Base-Backbone interact. energy: -0.242 local terms energy: -244.590762 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -54.884 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -713.134397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.134397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134397 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -171.415 Base-Backbone interact. energy: 0.822 local terms energy: -215.358021 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -684.776125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.776125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576125 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -154.654 Base-Backbone interact. energy: -1.092 local terms energy: -216.556557 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -33.487 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -608.377390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.977390 (E_RNA) where: Base-Base interactions energy: -326.450 where: short stacking energy: -119.812 Base-Backbone interact. energy: 1.646 local terms energy: -179.173919 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1034.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.100355 (E_RNA) where: Base-Base interactions energy: -617.813 where: short stacking energy: -309.839 Base-Backbone interact. energy: -0.301 local terms energy: -307.986363 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -88.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -979.600357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.600357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.400357 (E_RNA) where: Base-Base interactions energy: -580.128 where: short stacking energy: -278.515 Base-Backbone interact. energy: -0.526 local terms energy: -292.746590 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -964.679744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.679744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.479744 (E_RNA) where: Base-Base interactions energy: -569.248 where: short stacking energy: -262.786 Base-Backbone interact. energy: -0.259 local terms energy: -288.972650 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -77.357 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -882.082370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.082370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.082370 (E_RNA) where: Base-Base interactions energy: -497.679 where: short stacking energy: -239.180 Base-Backbone interact. energy: -0.576 local terms energy: -275.828151 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -75.357 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: 330 Temperature: 1.100000 Total energy: -811.678944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.678944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.678944 (E_RNA) where: Base-Base interactions energy: -455.734 where: short stacking energy: -204.557 Base-Backbone interact. energy: -0.424 local terms energy: -247.521042 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -55.514 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -786.465404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.465404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.265404 (E_RNA) where: Base-Base interactions energy: -455.543 where: short stacking energy: -199.039 Base-Backbone interact. energy: 0.736 local terms energy: -225.459145 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -49.253 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: 330 Temperature: 1.200000 Total energy: -778.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.771156 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -194.828 Base-Backbone interact. energy: -1.199 local terms energy: -236.910883 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -55.072 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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -693.094689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.094689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094689 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.929 local terms energy: -209.390594 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -652.063327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.063327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863327 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.869 local terms energy: -203.936397 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -21.728 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -661.494195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.494195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494195 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -168.477 Base-Backbone interact. energy: -1.484 local terms energy: -179.618970 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1015.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.113240 (E_RNA) where: Base-Base interactions energy: -607.796 where: short stacking energy: -288.587 Base-Backbone interact. energy: -0.404 local terms energy: -300.912927 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -84.696 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -986.158538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.158538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.158538 (E_RNA) where: Base-Base interactions energy: -580.150 where: short stacking energy: -281.933 Base-Backbone interact. energy: -1.161 local terms energy: -296.846997 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -973.645207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.645207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.645207 (E_RNA) where: Base-Base interactions energy: -591.877 where: short stacking energy: -272.973 Base-Backbone interact. energy: 0.596 local terms energy: -274.363908 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -894.328912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.328912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.328912 (E_RNA) where: Base-Base interactions energy: -521.348 where: short stacking energy: -245.753 Base-Backbone interact. energy: 0.127 local terms energy: -265.108007 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -72.975 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: 331 Temperature: 1.100000 Total energy: -785.599151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.599151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.599151 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -208.189 Base-Backbone interact. energy: -0.471 local terms energy: -232.959913 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -855.348046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.348046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.348046 (E_RNA) where: Base-Base interactions energy: -489.644 where: short stacking energy: -236.571 Base-Backbone interact. energy: 0.192 local terms energy: -257.895445 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -75.569 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -769.883014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.883014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.683014 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -189.364 Base-Backbone interact. energy: 0.760 local terms energy: -216.256726 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -45.350 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -716.094879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.094879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094879 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.371 local terms energy: -207.585319 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -645.648670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.648670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648670 (E_RNA) where: Base-Base interactions energy: -355.705 where: short stacking energy: -136.313 Base-Backbone interact. energy: -1.058 local terms energy: -180.886355 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -19.049 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -627.293068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.293068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093068 (E_RNA) where: Base-Base interactions energy: -344.357 where: short stacking energy: -141.192 Base-Backbone interact. energy: 0.280 local terms energy: -177.015913 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1028.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.297269 (E_RNA) where: Base-Base interactions energy: -624.327 where: short stacking energy: -301.391 Base-Backbone interact. energy: -1.124 local terms energy: -294.846866 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1012.862093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.862093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.862093 (E_RNA) where: Base-Base interactions energy: -597.151 where: short stacking energy: -291.838 Base-Backbone interact. energy: 0.787 local terms energy: -308.497996 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -91.835 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -973.602245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.602245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.602245 (E_RNA) where: Base-Base interactions energy: -574.732 where: short stacking energy: -265.141 Base-Backbone interact. energy: 0.954 local terms energy: -291.824014 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -84.127 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -861.151156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.151156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.951156 (E_RNA) where: Base-Base interactions energy: -487.375 where: short stacking energy: -222.514 Base-Backbone interact. energy: -0.698 local terms energy: -266.877711 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -835.670245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.670245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670245 (E_RNA) where: Base-Base interactions energy: -472.872 where: short stacking energy: -213.008 Base-Backbone interact. energy: -1.356 local terms energy: -253.442080 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -53.894 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -797.698191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.698191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.698191 (E_RNA) where: Base-Base interactions energy: -456.933 where: short stacking energy: -188.971 Base-Backbone interact. energy: -0.816 local terms energy: -231.949465 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -48.825 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -724.070514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.070514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.270514 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -190.346 Base-Backbone interact. energy: -1.020 local terms energy: -218.988140 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.542 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -696.138750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938750 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -154.376 Base-Backbone interact. energy: -1.433 local terms energy: -197.430578 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.471 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -649.816758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.816758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216758 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -150.423 Base-Backbone interact. energy: 1.079 local terms energy: -197.854210 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -608.811082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611082 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -129.269 Base-Backbone interact. energy: 1.885 local terms energy: -190.373888 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1016.529885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.529885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.529885 (E_RNA) where: Base-Base interactions energy: -611.295 where: short stacking energy: -291.881 Base-Backbone interact. energy: -1.944 local terms energy: -295.290470 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1018.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.673661 (E_RNA) where: Base-Base interactions energy: -608.648 where: short stacking energy: -297.516 Base-Backbone interact. energy: 0.827 local terms energy: -302.852779 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -976.383056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.383056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.383056 (E_RNA) where: Base-Base interactions energy: -578.893 where: short stacking energy: -273.099 Base-Backbone interact. energy: -0.998 local terms energy: -288.492614 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -900.612719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.212719 (E_RNA) where: Base-Base interactions energy: -531.960 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.547 local terms energy: -263.706313 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -831.734207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.734207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.734207 (E_RNA) where: Base-Base interactions energy: -487.742 where: short stacking energy: -214.555 Base-Backbone interact. energy: -0.652 local terms energy: -235.340829 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -59.165 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -761.247833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.247833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.047833 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -183.888 Base-Backbone interact. energy: 0.207 local terms energy: -226.236195 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -46.584 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -722.238254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.238254 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -176.304 Base-Backbone interact. energy: -0.504 local terms energy: -234.276179 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -40.472 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -714.357143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.357143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357143 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.761 local terms energy: -220.841656 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -661.996612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.996612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596612 (E_RNA) where: Base-Base interactions energy: -370.028 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.469 local terms energy: -187.099933 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -28.664 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: 333 Temperature: 1.350000 Total energy: -613.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168284 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.523 local terms energy: -182.209266 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1032.859546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.859546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.859546 (E_RNA) where: Base-Base interactions energy: -616.997 where: short stacking energy: -307.824 Base-Backbone interact. energy: -1.889 local terms energy: -305.973564 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -90.515 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1012.704489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.704489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.704489 (E_RNA) where: Base-Base interactions energy: -606.576 where: short stacking energy: -291.814 Base-Backbone interact. energy: -0.127 local terms energy: -298.001719 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1004.883716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.883716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.683716 (E_RNA) where: Base-Base interactions energy: -599.313 where: short stacking energy: -280.626 Base-Backbone interact. energy: -0.357 local terms energy: -299.014426 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -87.464 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -898.091679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.091679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.691679 (E_RNA) where: Base-Base interactions energy: -511.103 where: short stacking energy: -245.935 Base-Backbone interact. energy: 0.198 local terms energy: -282.786785 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -72.137 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -796.076606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.076606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.476606 (E_RNA) where: Base-Base interactions energy: -470.223 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.798 local terms energy: -222.456328 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -50.415 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -785.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.764968 (E_RNA) where: Base-Base interactions energy: -452.004 where: short stacking energy: -203.719 Base-Backbone interact. energy: -0.943 local terms energy: -226.817358 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -54.473 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -697.762560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.762560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762560 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -183.519 Base-Backbone interact. energy: -1.389 local terms energy: -195.851998 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -30.545 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -674.480215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280215 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -169.296 Base-Backbone interact. energy: 1.953 local terms energy: -201.676834 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -27.687 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -665.958925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.958925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958925 (E_RNA) where: Base-Base interactions energy: -362.959 where: short stacking energy: -157.670 Base-Backbone interact. energy: 0.076 local terms energy: -195.075924 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -38.661 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -635.994413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.994413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594413 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.253 local terms energy: -184.155536 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1025.553871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.553871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.353871 (E_RNA) where: Base-Base interactions energy: -606.226 where: short stacking energy: -291.577 Base-Backbone interact. energy: -1.104 local terms energy: -312.024001 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1012.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.087874 (E_RNA) where: Base-Base interactions energy: -603.463 where: short stacking energy: -282.739 Base-Backbone interact. energy: -1.146 local terms energy: -299.478266 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -82.551 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1006.035963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.035963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.035963 (E_RNA) where: Base-Base interactions energy: -589.752 where: short stacking energy: -279.499 Base-Backbone interact. energy: -0.964 local terms energy: -307.320343 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -91.187 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -912.864515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.864515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.664515 (E_RNA) where: Base-Base interactions energy: -540.860 where: short stacking energy: -263.226 Base-Backbone interact. energy: 1.382 local terms energy: -267.186511 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -73.610 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -813.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.823016 (E_RNA) where: Base-Base interactions energy: -460.835 where: short stacking energy: -205.282 Base-Backbone interact. energy: -0.709 local terms energy: -249.278702 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -55.498 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -797.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.167501 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -196.939 Base-Backbone interact. energy: -0.295 local terms energy: -241.622825 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -55.809 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -705.901627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.901627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501627 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -194.391 Base-Backbone interact. energy: -1.132 local terms energy: -206.920492 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -41.273 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -689.283083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.283083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883083 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.119 local terms energy: -201.551469 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -26.215 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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -672.005807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.005807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405807 (E_RNA) where: Base-Base interactions energy: -371.879 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.919 local terms energy: -196.607531 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -626.909578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.909578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309578 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -146.638 Base-Backbone interact. energy: -1.843 local terms energy: -176.317365 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1019.998109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.998109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.998109 (E_RNA) where: Base-Base interactions energy: -618.464 where: short stacking energy: -294.274 Base-Backbone interact. energy: -1.497 local terms energy: -292.037173 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -992.939267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.939267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.939267 (E_RNA) where: Base-Base interactions energy: -588.818 where: short stacking energy: -276.431 Base-Backbone interact. energy: -1.423 local terms energy: -294.698407 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -986.315745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.315745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.115745 (E_RNA) where: Base-Base interactions energy: -597.505 where: short stacking energy: -289.109 Base-Backbone interact. energy: -0.291 local terms energy: -282.319594 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -85.612 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -895.082717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.082717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.082717 (E_RNA) where: Base-Base interactions energy: -509.808 where: short stacking energy: -238.217 Base-Backbone interact. energy: -1.915 local terms energy: -275.359435 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -75.145 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -813.203937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.203937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.203937 (E_RNA) where: Base-Base interactions energy: -453.636 where: short stacking energy: -208.238 Base-Backbone interact. energy: 0.111 local terms energy: -251.679518 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -760.491571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.491571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.291571 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -176.617 Base-Backbone interact. energy: 0.138 local terms energy: -220.869299 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -40.794 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -738.654715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.654715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.654715 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -184.145 Base-Backbone interact. energy: -2.498 local terms energy: -222.619981 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -45.734 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: 336 Temperature: 1.250000 Total energy: -694.976611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.976611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776611 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -181.282 Base-Backbone interact. energy: 3.024 local terms energy: -208.610405 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -43.061 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -649.079997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.079997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679997 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -151.595 Base-Backbone interact. energy: -1.304 local terms energy: -189.131849 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -31.667 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: 336 Temperature: 1.350000 Total energy: -627.803492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.803492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.803492 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -136.340 Base-Backbone interact. energy: -1.213 local terms energy: -191.787975 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1017.965523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.965523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.765523 (E_RNA) where: Base-Base interactions energy: -607.687 where: short stacking energy: -278.899 Base-Backbone interact. energy: -1.551 local terms energy: -302.528226 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -84.827 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1028.540753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.540753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.540753 (E_RNA) where: Base-Base interactions energy: -607.247 where: short stacking energy: -290.962 Base-Backbone interact. energy: -0.478 local terms energy: -312.816554 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -88.955 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -983.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.470240 (E_RNA) where: Base-Base interactions energy: -578.413 where: short stacking energy: -275.445 Base-Backbone interact. energy: -0.158 local terms energy: -296.898898 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -80.319 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -912.508048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.508048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.508048 (E_RNA) where: Base-Base interactions energy: -526.169 where: short stacking energy: -250.643 Base-Backbone interact. energy: -0.385 local terms energy: -277.953428 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -78.011 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -830.300089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.300089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.700089 (E_RNA) where: Base-Base interactions energy: -488.726 where: short stacking energy: -206.776 Base-Backbone interact. energy: -1.633 local terms energy: -237.341192 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -56.881 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -784.845644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.845644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.645644 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -178.650 Base-Backbone interact. energy: -2.747 local terms energy: -243.277209 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -46.842 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -717.177589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.177589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.777589 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -172.995 Base-Backbone interact. energy: 0.775 local terms energy: -230.307040 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.628 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -668.202091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.202091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202091 (E_RNA) where: Base-Base interactions energy: -365.445 where: short stacking energy: -155.204 Base-Backbone interact. energy: 0.434 local terms energy: -195.191356 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -684.738243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.738243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538243 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -172.099 Base-Backbone interact. energy: -1.167 local terms energy: -196.503907 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -31.560 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -633.573232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.573232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573232 (E_RNA) where: Base-Base interactions energy: -335.969 where: short stacking energy: -137.751 Base-Backbone interact. energy: 0.700 local terms energy: -190.304859 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1022.889297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.889297 (E_RNA) where: Base-Base interactions energy: -613.713 where: short stacking energy: -285.327 Base-Backbone interact. energy: -0.585 local terms energy: -300.591871 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -86.981 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1012.744951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.744951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.544951 (E_RNA) where: Base-Base interactions energy: -598.858 where: short stacking energy: -285.009 Base-Backbone interact. energy: -0.970 local terms energy: -306.716631 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -87.452 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -982.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.777329 (E_RNA) where: Base-Base interactions energy: -579.098 where: short stacking energy: -269.159 Base-Backbone interact. energy: -1.242 local terms energy: -294.437381 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -919.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.562765 (E_RNA) where: Base-Base interactions energy: -520.864 where: short stacking energy: -243.251 Base-Backbone interact. energy: -2.602 local terms energy: -288.096819 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -77.168 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -866.821017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.821017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.821017 (E_RNA) where: Base-Base interactions energy: -511.358 where: short stacking energy: -228.874 Base-Backbone interact. energy: -1.015 local terms energy: -246.448363 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -61.084 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -755.350407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.350407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.350407 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -187.826 Base-Backbone interact. energy: -2.049 local terms energy: -214.352423 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -44.522 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -720.054539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.054539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.054539 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.699 local terms energy: -221.697561 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -39.104 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -697.845119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.845119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445119 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.539 local terms energy: -203.820183 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -676.261604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.261604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861604 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -181.782 Base-Backbone interact. energy: 3.953 local terms energy: -192.278973 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -47.616 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -657.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.730612 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -166.035 Base-Backbone interact. energy: 0.909 local terms energy: -191.684638 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1014.853666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.853666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.853666 (E_RNA) where: Base-Base interactions energy: -609.428 where: short stacking energy: -287.868 Base-Backbone interact. energy: -0.666 local terms energy: -296.759780 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -87.761 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1006.865717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.865717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.665717 (E_RNA) where: Base-Base interactions energy: -593.224 where: short stacking energy: -278.544 Base-Backbone interact. energy: -1.175 local terms energy: -306.267200 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -958.190868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.190868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.190868 (E_RNA) where: Base-Base interactions energy: -587.029 where: short stacking energy: -279.450 Base-Backbone interact. energy: 0.341 local terms energy: -263.502033 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -880.443689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.443689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.443689 (E_RNA) where: Base-Base interactions energy: -502.272 where: short stacking energy: -226.832 Base-Backbone interact. energy: -0.702 local terms energy: -269.469209 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -61.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -884.014817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.014817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.814817 (E_RNA) where: Base-Base interactions energy: -511.063 where: short stacking energy: -242.777 Base-Backbone interact. energy: -0.551 local terms energy: -266.200628 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -71.785 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -741.468664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.468664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.868664 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -182.305 Base-Backbone interact. energy: -1.098 local terms energy: -228.687473 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -741.590307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.590307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.190307 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -177.944 Base-Backbone interact. energy: 0.940 local terms energy: -212.915564 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -35.986 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -691.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856828 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -169.359 Base-Backbone interact. energy: 0.079 local terms energy: -199.861624 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -34.379 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -658.931270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.931270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331270 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -151.572 Base-Backbone interact. energy: -1.244 local terms energy: -195.677242 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -628.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755937 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.798 local terms energy: -192.373127 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1021.131550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.131550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.731550 (E_RNA) where: Base-Base interactions energy: -603.691 where: short stacking energy: -290.340 Base-Backbone interact. energy: -0.485 local terms energy: -312.555660 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -91.481 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -984.447459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.447459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.447459 (E_RNA) where: Base-Base interactions energy: -586.741 where: short stacking energy: -283.099 Base-Backbone interact. energy: -0.282 local terms energy: -289.424616 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -88.138 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -959.100992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.100992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.100992 (E_RNA) where: Base-Base interactions energy: -571.959 where: short stacking energy: -266.762 Base-Backbone interact. energy: -0.502 local terms energy: -278.640369 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -886.927354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.927354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.927354 (E_RNA) where: Base-Base interactions energy: -530.514 where: short stacking energy: -253.723 Base-Backbone interact. energy: -0.248 local terms energy: -248.165585 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -894.881015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.881015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.681015 (E_RNA) where: Base-Base interactions energy: -523.706 where: short stacking energy: -244.465 Base-Backbone interact. energy: -0.927 local terms energy: -264.048434 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -742.062305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.062305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.862305 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -203.483 Base-Backbone interact. energy: 1.605 local terms energy: -224.949532 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -751.169397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.169397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.569397 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -194.446 Base-Backbone interact. energy: 1.617 local terms energy: -229.011831 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -712.368422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.368422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968422 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -182.578 Base-Backbone interact. energy: -1.031 local terms energy: -223.174537 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -48.399 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: 340 Temperature: 1.300000 Total energy: -670.245552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.245552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245552 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.331 local terms energy: -199.528935 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -33.892 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: 340 Temperature: 1.350000 Total energy: -640.294886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.294886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.094886 (E_RNA) where: Base-Base interactions energy: -360.166 where: short stacking energy: -156.472 Base-Backbone interact. energy: 1.766 local terms energy: -175.694719 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1022.608668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.608668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.008668 (E_RNA) where: Base-Base interactions energy: -612.164 where: short stacking energy: -302.263 Base-Backbone interact. energy: -0.610 local terms energy: -307.234753 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -88.553 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -994.426774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.426774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.426774 (E_RNA) where: Base-Base interactions energy: -596.332 where: short stacking energy: -273.554 Base-Backbone interact. energy: -0.829 local terms energy: -289.265378 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -80.683 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -987.496684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.496684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.496684 (E_RNA) where: Base-Base interactions energy: -581.797 where: short stacking energy: -282.261 Base-Backbone interact. energy: -0.705 local terms energy: -296.994469 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -85.296 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -962.523339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.523339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.523339 (E_RNA) where: Base-Base interactions energy: -571.755 where: short stacking energy: -265.794 Base-Backbone interact. energy: -0.604 local terms energy: -282.164878 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -80.003 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -900.352564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.352564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.952564 (E_RNA) where: Base-Base interactions energy: -524.647 where: short stacking energy: -251.677 Base-Backbone interact. energy: 1.507 local terms energy: -272.812709 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -73.722 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -782.969833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.969833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.969833 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -190.595 Base-Backbone interact. energy: -1.454 local terms energy: -237.796072 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -50.124 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -726.288800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.288800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.888800 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.786 local terms energy: -216.722479 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -40.167 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -701.797304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.797304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597304 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.422 local terms energy: -215.063584 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -642.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102429 (E_RNA) where: Base-Base interactions energy: -347.804 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.831 local terms energy: -187.468225 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -25.076 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: 341 Temperature: 1.350000 Total energy: -638.026958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.026958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826958 (E_RNA) where: Base-Base interactions energy: -351.619 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.658 local terms energy: -179.549431 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -27.668 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1014.763537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.763537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.763537 (E_RNA) where: Base-Base interactions energy: -600.069 where: short stacking energy: -277.680 Base-Backbone interact. energy: -0.857 local terms energy: -305.837433 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -87.476 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1016.119984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.119984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.919984 (E_RNA) where: Base-Base interactions energy: -599.158 where: short stacking energy: -284.126 Base-Backbone interact. energy: -0.378 local terms energy: -310.384016 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -990.364406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.364406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.364406 (E_RNA) where: Base-Base interactions energy: -595.135 where: short stacking energy: -287.644 Base-Backbone interact. energy: 0.438 local terms energy: -287.668174 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -90.592 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -957.414208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.414208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.414208 (E_RNA) where: Base-Base interactions energy: -570.027 where: short stacking energy: -282.417 Base-Backbone interact. energy: -0.726 local terms energy: -278.660870 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -89.114 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -904.607709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.607709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.407709 (E_RNA) where: Base-Base interactions energy: -548.237 where: short stacking energy: -264.124 Base-Backbone interact. energy: 0.685 local terms energy: -250.856069 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -801.113149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.113149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.113149 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -207.496 Base-Backbone interact. energy: -0.469 local terms energy: -229.639397 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -53.420 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -727.245463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.245463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.845463 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -185.897 Base-Backbone interact. energy: 0.579 local terms energy: -224.101369 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.202 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -667.693140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.693140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493140 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -145.931 Base-Backbone interact. energy: 0.798 local terms energy: -197.972355 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -28.154 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -636.155276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.555276 (E_RNA) where: Base-Base interactions energy: -334.346 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.167 local terms energy: -199.042575 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -622.693379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493379 (E_RNA) where: Base-Base interactions energy: -320.835 where: short stacking energy: -128.704 Base-Backbone interact. energy: -1.176 local terms energy: -194.482129 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -17.268 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1033.699670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.699670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.499670 (E_RNA) where: Base-Base interactions energy: -611.349 where: short stacking energy: -286.891 Base-Backbone interact. energy: -1.510 local terms energy: -314.641481 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -90.734 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -997.442829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.442829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.442829 (E_RNA) where: Base-Base interactions energy: -595.506 where: short stacking energy: -282.123 Base-Backbone interact. energy: -0.636 local terms energy: -293.300591 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -86.215 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -982.267199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.267199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.067199 (E_RNA) where: Base-Base interactions energy: -599.204 where: short stacking energy: -291.044 Base-Backbone interact. energy: -0.184 local terms energy: -276.679389 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -85.500 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -903.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.001807 (E_RNA) where: Base-Base interactions energy: -541.327 where: short stacking energy: -248.055 Base-Backbone interact. energy: -0.276 local terms energy: -253.399319 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -930.930832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.930832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.530832 (E_RNA) where: Base-Base interactions energy: -540.022 where: short stacking energy: -249.940 Base-Backbone interact. energy: -0.940 local terms energy: -285.568475 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -83.277 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -818.020543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.020543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.420543 (E_RNA) where: Base-Base interactions energy: -469.842 where: short stacking energy: -229.140 Base-Backbone interact. energy: -1.169 local terms energy: -244.409658 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -706.721551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.721551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321551 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -167.127 Base-Backbone interact. energy: 0.637 local terms energy: -217.539450 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -39.592 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -643.209579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.209579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409579 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.582 local terms energy: -182.032586 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -27.975 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: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -667.540785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.540785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.340785 (E_RNA) where: Base-Base interactions energy: -363.943 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.649 local terms energy: -196.748608 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -31.786 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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -611.753119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.153119 (E_RNA) where: Base-Base interactions energy: -319.056 where: short stacking energy: -137.407 Base-Backbone interact. energy: 4.413 local terms energy: -194.510468 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1014.262663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.262663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.262663 (E_RNA) where: Base-Base interactions energy: -598.245 where: short stacking energy: -286.404 Base-Backbone interact. energy: -1.257 local terms energy: -306.760881 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -991.955635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.955635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.955635 (E_RNA) where: Base-Base interactions energy: -596.334 where: short stacking energy: -274.221 Base-Backbone interact. energy: -2.572 local terms energy: -285.050151 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -80.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -969.822889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.822889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.822889 (E_RNA) where: Base-Base interactions energy: -564.114 where: short stacking energy: -269.812 Base-Backbone interact. energy: -0.388 local terms energy: -297.321115 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -85.299 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -937.825093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.825093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.825093 (E_RNA) where: Base-Base interactions energy: -543.681 where: short stacking energy: -257.746 Base-Backbone interact. energy: 0.414 local terms energy: -295.558435 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -83.208 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -935.764584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.764584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.564584 (E_RNA) where: Base-Base interactions energy: -556.456 where: short stacking energy: -271.254 Base-Backbone interact. energy: -0.446 local terms energy: -272.663273 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -811.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.644946 (E_RNA) where: Base-Base interactions energy: -480.182 where: short stacking energy: -204.926 Base-Backbone interact. energy: -0.249 local terms energy: -226.214031 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -47.410 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -698.582770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.582770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982770 (E_RNA) where: Base-Base interactions energy: -364.887 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.979 local terms energy: -230.116338 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -643.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283121 (E_RNA) where: Base-Base interactions energy: -340.058 where: short stacking energy: -141.470 Base-Backbone interact. energy: -1.055 local terms energy: -203.169809 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -668.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842591 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -157.049 Base-Backbone interact. energy: 1.702 local terms energy: -200.844476 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -32.068 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -649.326013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.326013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726013 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -152.754 Base-Backbone interact. energy: -1.324 local terms energy: -170.063747 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1045.959579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.959579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.759579 (E_RNA) where: Base-Base interactions energy: -620.782 where: short stacking energy: -300.855 Base-Backbone interact. energy: -0.965 local terms energy: -318.012984 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -991.338786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.338786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.338786 (E_RNA) where: Base-Base interactions energy: -587.308 where: short stacking energy: -266.323 Base-Backbone interact. energy: -1.060 local terms energy: -294.970324 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -978.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.000488 (E_RNA) where: Base-Base interactions energy: -586.100 where: short stacking energy: -280.495 Base-Backbone interact. energy: -1.289 local terms energy: -282.611321 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -967.352683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.352683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.352683 (E_RNA) where: Base-Base interactions energy: -572.194 where: short stacking energy: -273.285 Base-Backbone interact. energy: 1.126 local terms energy: -288.284561 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -86.024 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -917.094042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.094042 (E_RNA) where: Base-Base interactions energy: -538.226 where: short stacking energy: -269.359 Base-Backbone interact. energy: -0.798 local terms energy: -270.070207 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -81.359 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -820.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.633155 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -212.713 Base-Backbone interact. energy: -0.687 local terms energy: -255.026103 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -58.810 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -726.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.702004 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -162.234 Base-Backbone interact. energy: 2.937 local terms energy: -221.257565 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -660.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318597 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -145.863 Base-Backbone interact. energy: -1.537 local terms energy: -199.747922 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -638.865813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.865813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865813 (E_RNA) where: Base-Base interactions energy: -342.542 where: short stacking energy: -151.605 Base-Backbone interact. energy: 0.243 local terms energy: -188.566229 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -638.409936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.409936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409936 (E_RNA) where: Base-Base interactions energy: -331.646 where: short stacking energy: -150.184 Base-Backbone interact. energy: -1.014 local terms energy: -197.749687 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1030.081745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.081745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.881745 (E_RNA) where: Base-Base interactions energy: -613.855 where: short stacking energy: -296.554 Base-Backbone interact. energy: -0.404 local terms energy: -309.623028 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -91.263 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1009.871884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.871884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.871884 (E_RNA) where: Base-Base interactions energy: -600.817 where: short stacking energy: -269.490 Base-Backbone interact. energy: 1.440 local terms energy: -302.495125 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -992.858909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.858909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.858909 (E_RNA) where: Base-Base interactions energy: -587.631 where: short stacking energy: -279.844 Base-Backbone interact. energy: 1.022 local terms energy: -298.249831 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -969.641012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.641012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.641012 (E_RNA) where: Base-Base interactions energy: -586.477 where: short stacking energy: -276.466 Base-Backbone interact. energy: -0.856 local terms energy: -274.308002 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -86.296 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -909.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.684563 (E_RNA) where: Base-Base interactions energy: -537.408 where: short stacking energy: -277.639 Base-Backbone interact. energy: -0.609 local terms energy: -268.667530 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -82.712 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -802.214638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.214638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.614638 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -200.496 Base-Backbone interact. energy: -0.541 local terms energy: -251.114108 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -740.925345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.925345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.725345 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -180.120 Base-Backbone interact. energy: -1.112 local terms energy: -223.352074 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -44.291 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -687.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143594 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -166.559 Base-Backbone interact. energy: -1.175 local terms energy: -204.104294 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -36.367 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -624.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653551 (E_RNA) where: Base-Base interactions energy: -341.556 where: short stacking energy: -143.524 Base-Backbone interact. energy: 0.559 local terms energy: -180.656437 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -647.476208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.476208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076208 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -169.587 Base-Backbone interact. energy: -1.215 local terms energy: -168.074002 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -40.566 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1018.229945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.229945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.229945 (E_RNA) where: Base-Base interactions energy: -610.479 where: short stacking energy: -290.183 Base-Backbone interact. energy: -0.638 local terms energy: -299.112784 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -82.439 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1004.382837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.382837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.382837 (E_RNA) where: Base-Base interactions energy: -593.922 where: short stacking energy: -270.878 Base-Backbone interact. energy: -2.591 local terms energy: -299.869850 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -985.811184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.811184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.811184 (E_RNA) where: Base-Base interactions energy: -592.200 where: short stacking energy: -288.473 Base-Backbone interact. energy: -1.276 local terms energy: -284.335134 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -87.745 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -960.976579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.976579 (E_RNA) where: Base-Base interactions energy: -572.047 where: short stacking energy: -259.795 Base-Backbone interact. energy: 0.851 local terms energy: -281.780544 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -84.041 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -892.788210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.788210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.788210 (E_RNA) where: Base-Base interactions energy: -541.761 where: short stacking energy: -258.789 Base-Backbone interact. energy: -0.392 local terms energy: -242.634919 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -76.513 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -765.796047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.796047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.396047 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -178.271 Base-Backbone interact. energy: -0.842 local terms energy: -237.390432 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -46.003 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -726.154639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.154639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.954639 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -179.806 Base-Backbone interact. energy: 3.305 local terms energy: -232.221330 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -38.881 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -707.213815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.213815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213815 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -173.769 Base-Backbone interact. energy: -1.338 local terms energy: -210.778259 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -598.846124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246124 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -154.435 Base-Backbone interact. energy: -1.033 local terms energy: -179.730805 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -28.303 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: 347 Temperature: 1.350000 Total energy: -656.310421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.310421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510421 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.750 local terms energy: -190.515782 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1010.159219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.159219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.959219 (E_RNA) where: Base-Base interactions energy: -604.488 where: short stacking energy: -276.642 Base-Backbone interact. energy: -0.362 local terms energy: -299.110042 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -83.249 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1000.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.251754 (E_RNA) where: Base-Base interactions energy: -603.227 where: short stacking energy: -273.732 Base-Backbone interact. energy: -0.226 local terms energy: -288.799490 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -81.432 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -979.026785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.026785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.026785 (E_RNA) where: Base-Base interactions energy: -593.723 where: short stacking energy: -282.568 Base-Backbone interact. energy: -0.933 local terms energy: -276.371573 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -83.438 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -981.467387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.467387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.467387 (E_RNA) where: Base-Base interactions energy: -589.579 where: short stacking energy: -297.488 Base-Backbone interact. energy: -0.099 local terms energy: -283.789096 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -90.332 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -919.584239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.584239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.584239 (E_RNA) where: Base-Base interactions energy: -538.088 where: short stacking energy: -262.011 Base-Backbone interact. energy: -0.345 local terms energy: -273.151419 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -79.948 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -749.096410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.696410 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -193.578 Base-Backbone interact. energy: -0.523 local terms energy: -213.806225 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -42.692 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -738.925243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.925243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.925243 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -190.242 Base-Backbone interact. energy: -0.370 local terms energy: -232.476831 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -41.796 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -753.957565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.957565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.757565 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -207.187 Base-Backbone interact. energy: 1.015 local terms energy: -226.651991 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.283 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -681.652319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.652319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252319 (E_RNA) where: Base-Base interactions energy: -373.570 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.690 local terms energy: -202.992847 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -577.923156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523156 (E_RNA) where: Base-Base interactions energy: -315.357 where: short stacking energy: -144.584 Base-Backbone interact. energy: 4.535 local terms energy: -171.700473 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1035.095153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.095153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.095153 (E_RNA) where: Base-Base interactions energy: -621.358 where: short stacking energy: -295.453 Base-Backbone interact. energy: -1.020 local terms energy: -304.717145 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1006.171786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.171786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.171786 (E_RNA) where: Base-Base interactions energy: -606.624 where: short stacking energy: -268.899 Base-Backbone interact. energy: 1.130 local terms energy: -292.677948 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -82.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -991.180289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.180289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.180289 (E_RNA) where: Base-Base interactions energy: -596.702 where: short stacking energy: -281.876 Base-Backbone interact. energy: -0.226 local terms energy: -286.251828 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -938.919768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.919768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.919768 (E_RNA) where: Base-Base interactions energy: -551.894 where: short stacking energy: -264.061 Base-Backbone interact. energy: -0.320 local terms energy: -278.704846 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -77.647 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -941.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.271978 (E_RNA) where: Base-Base interactions energy: -559.164 where: short stacking energy: -274.641 Base-Backbone interact. energy: -0.070 local terms energy: -274.038224 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -84.636 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -767.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.970142 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -185.267 Base-Backbone interact. energy: 2.726 local terms energy: -216.583773 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -41.951 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -754.643852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.643852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.643852 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -182.645 Base-Backbone interact. energy: 0.258 local terms energy: -234.906132 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -53.640 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: 349 Temperature: 1.250000 Total energy: -738.013213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.013213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.813213 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -195.887 Base-Backbone interact. energy: -1.595 local terms energy: -232.897283 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -47.563 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -691.495129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.495129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095129 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.088 local terms energy: -201.512103 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -599.904199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104199 (E_RNA) where: Base-Base interactions energy: -325.571 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.320 local terms energy: -182.212417 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -32.188 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1029.686636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.486636 (E_RNA) where: Base-Base interactions energy: -617.766 where: short stacking energy: -282.833 Base-Backbone interact. energy: -0.642 local terms energy: -305.078773 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -68.215 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -82.638 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1010.069228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.069228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.869228 (E_RNA) where: Base-Base interactions energy: -624.727 where: short stacking energy: -287.615 Base-Backbone interact. energy: 0.331 local terms energy: -279.472949 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -85.377 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -968.898873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.898873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.698873 (E_RNA) where: Base-Base interactions energy: -579.237 where: short stacking energy: -274.682 Base-Backbone interact. energy: -0.675 local terms energy: -282.786872 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -952.745381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.745381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.345381 (E_RNA) where: Base-Base interactions energy: -566.419 where: short stacking energy: -280.030 Base-Backbone interact. energy: 0.943 local terms energy: -282.869292 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -83.273 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -929.083751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.083751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.083751 (E_RNA) where: Base-Base interactions energy: -539.984 where: short stacking energy: -261.977 Base-Backbone interact. energy: -0.234 local terms energy: -280.865689 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -88.881 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -781.566557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.566557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.766557 (E_RNA) where: Base-Base interactions energy: -450.890 where: short stacking energy: -213.194 Base-Backbone interact. energy: -1.897 local terms energy: -227.979595 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -751.730081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.330081 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -168.336 Base-Backbone interact. energy: -1.730 local terms energy: -232.974761 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -45.177 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -730.977274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.777274 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.538 local terms energy: -206.203523 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -42.785 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -681.257622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.257622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057622 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -163.551 Base-Backbone interact. energy: 0.279 local terms energy: -205.199601 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -42.652 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: 350 Temperature: 1.350000 Total energy: -552.396026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196026 (E_RNA) where: Base-Base interactions energy: -288.489 where: short stacking energy: -123.818 Base-Backbone interact. energy: 1.374 local terms energy: -177.081830 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -21.518 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1017.408427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.408427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.408427 (E_RNA) where: Base-Base interactions energy: -605.390 where: short stacking energy: -288.649 Base-Backbone interact. energy: -0.556 local terms energy: -303.462798 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -87.099 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1006.296762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.296762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.296762 (E_RNA) where: Base-Base interactions energy: -601.311 where: short stacking energy: -291.287 Base-Backbone interact. energy: -1.033 local terms energy: -295.952061 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -81.600 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -989.107079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.907079 (E_RNA) where: Base-Base interactions energy: -595.550 where: short stacking energy: -275.202 Base-Backbone interact. energy: -1.057 local terms energy: -286.299586 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -87.466 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -972.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.622132 (E_RNA) where: Base-Base interactions energy: -581.517 where: short stacking energy: -285.565 Base-Backbone interact. energy: -0.391 local terms energy: -282.713891 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -88.779 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -937.062707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.062707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.862707 (E_RNA) where: Base-Base interactions energy: -542.618 where: short stacking energy: -271.993 Base-Backbone interact. energy: -0.208 local terms energy: -288.036535 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -768.194568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.194568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.794568 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -195.907 Base-Backbone interact. energy: -0.820 local terms energy: -219.223281 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -46.288 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -778.660493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.660493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.260493 (E_RNA) where: Base-Base interactions energy: -447.596 where: short stacking energy: -186.043 Base-Backbone interact. energy: -0.710 local terms energy: -225.954942 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -45.524 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -721.644708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.644708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244708 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -177.404 Base-Backbone interact. energy: 0.124 local terms energy: -223.739347 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -43.459 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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -645.632372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.632372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232372 (E_RNA) where: Base-Base interactions energy: -349.442 where: short stacking energy: -173.337 Base-Backbone interact. energy: 2.498 local terms energy: -194.288710 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -617.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231279 (E_RNA) where: Base-Base interactions energy: -342.979 where: short stacking energy: -137.940 Base-Backbone interact. energy: -1.053 local terms energy: -165.198536 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1028.555586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.555586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.555586 (E_RNA) where: Base-Base interactions energy: -609.428 where: short stacking energy: -299.961 Base-Backbone interact. energy: -0.679 local terms energy: -310.448375 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1002.415944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.415944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.215944 (E_RNA) where: Base-Base interactions energy: -595.151 where: short stacking energy: -278.849 Base-Backbone interact. energy: -1.434 local terms energy: -299.630939 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -82.331 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -996.774841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.774841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.774841 (E_RNA) where: Base-Base interactions energy: -594.062 where: short stacking energy: -284.049 Base-Backbone interact. energy: -0.129 local terms energy: -294.583486 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -952.664545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.464545 (E_RNA) where: Base-Base interactions energy: -571.036 where: short stacking energy: -254.737 Base-Backbone interact. energy: -0.975 local terms energy: -274.453316 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -920.108554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.108554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.108554 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -270.683 Base-Backbone interact. energy: 0.080 local terms energy: -262.149395 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -68.478 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -755.310909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.310909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.510909 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -206.451 Base-Backbone interact. energy: -0.026 local terms energy: -227.754119 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -771.125600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.125600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.925600 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -189.273 Base-Backbone interact. energy: -1.419 local terms energy: -251.639253 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -61.572 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -680.198432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.198432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998432 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -174.253 Base-Backbone interact. energy: 0.652 local terms energy: -207.404463 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -40.165 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -620.992030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.992030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992030 (E_RNA) where: Base-Base interactions energy: -331.799 where: short stacking energy: -136.230 Base-Backbone interact. energy: 1.487 local terms energy: -182.679619 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -14.409 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -650.841633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.841633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641633 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.579 local terms energy: -195.288879 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1022.752236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.752236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.752236 (E_RNA) where: Base-Base interactions energy: -604.124 where: short stacking energy: -281.341 Base-Backbone interact. energy: 0.127 local terms energy: -310.755295 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -84.512 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -991.625968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.625968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.625968 (E_RNA) where: Base-Base interactions energy: -586.417 where: short stacking energy: -277.831 Base-Backbone interact. energy: -0.671 local terms energy: -296.538318 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -981.424394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.424394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.424394 (E_RNA) where: Base-Base interactions energy: -584.918 where: short stacking energy: -270.122 Base-Backbone interact. energy: -0.373 local terms energy: -288.133393 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -83.412 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -967.028832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.028832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.828832 (E_RNA) where: Base-Base interactions energy: -581.605 where: short stacking energy: -266.337 Base-Backbone interact. energy: -1.327 local terms energy: -277.896334 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -912.399490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.399490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.399490 (E_RNA) where: Base-Base interactions energy: -534.966 where: short stacking energy: -250.768 Base-Backbone interact. energy: -1.154 local terms energy: -268.279356 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -74.841 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -788.554177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.554177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.554177 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -188.272 Base-Backbone interact. energy: -0.096 local terms energy: -244.626019 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -55.241 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -770.258949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.258949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.858949 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -188.014 Base-Backbone interact. energy: -1.216 local terms energy: -236.297245 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -48.936 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -685.801015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.801015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801015 (E_RNA) where: Base-Base interactions energy: -375.402 where: short stacking energy: -152.140 Base-Backbone interact. energy: 1.626 local terms energy: -204.025180 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -620.664229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.664229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464229 (E_RNA) where: Base-Base interactions energy: -341.942 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.297 local terms energy: -172.225765 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -17.870 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -649.813631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.813631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813631 (E_RNA) where: Base-Base interactions energy: -363.200 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.519 local terms energy: -178.094435 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1019.602169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.602169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.602169 (E_RNA) where: Base-Base interactions energy: -601.490 where: short stacking energy: -296.558 Base-Backbone interact. energy: -0.039 local terms energy: -310.073153 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -992.071549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.071549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.071549 (E_RNA) where: Base-Base interactions energy: -591.037 where: short stacking energy: -281.354 Base-Backbone interact. energy: 1.423 local terms energy: -294.458290 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -972.850312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.850312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.450312 (E_RNA) where: Base-Base interactions energy: -591.771 where: short stacking energy: -282.207 Base-Backbone interact. energy: -0.213 local terms energy: -276.466371 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -83.135 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -947.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.002496 (E_RNA) where: Base-Base interactions energy: -567.346 where: short stacking energy: -244.960 Base-Backbone interact. energy: -1.861 local terms energy: -271.796007 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -79.433 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -915.997201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.997201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.797201 (E_RNA) where: Base-Base interactions energy: -546.931 where: short stacking energy: -258.394 Base-Backbone interact. energy: 5.491 local terms energy: -268.358025 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -76.445 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -786.463580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.463580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.263580 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.605 local terms energy: -241.654447 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -43.203 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -715.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355312 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -161.228 Base-Backbone interact. energy: 0.382 local terms energy: -233.512048 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -40.486 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -711.848797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.848797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648797 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -179.012 Base-Backbone interact. energy: 1.640 local terms energy: -216.557934 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -50.242 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -693.807596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.807596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607596 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -180.813 Base-Backbone interact. energy: 0.804 local terms energy: -189.419944 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -48.363 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: 354 Temperature: 1.350000 Total energy: -620.652334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.652334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052334 (E_RNA) where: Base-Base interactions energy: -333.030 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.567 local terms energy: -184.454810 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1033.610908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.610908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.410908 (E_RNA) where: Base-Base interactions energy: -626.919 where: short stacking energy: -307.894 Base-Backbone interact. energy: 0.776 local terms energy: -301.267351 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -92.908 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1019.943441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.943441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.943441 (E_RNA) where: Base-Base interactions energy: -603.200 where: short stacking energy: -288.119 Base-Backbone interact. energy: 0.310 local terms energy: -309.053883 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -85.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -964.309014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.309014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.109014 (E_RNA) where: Base-Base interactions energy: -574.007 where: short stacking energy: -269.360 Base-Backbone interact. energy: -1.019 local terms energy: -283.082355 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -87.801 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -937.600645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.600645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.600645 (E_RNA) where: Base-Base interactions energy: -541.921 where: short stacking energy: -260.543 Base-Backbone interact. energy: 1.138 local terms energy: -288.817634 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -79.084 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -899.681721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.681721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.081721 (E_RNA) where: Base-Base interactions energy: -541.004 where: short stacking energy: -245.860 Base-Backbone interact. energy: 0.581 local terms energy: -256.658927 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -70.466 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -816.492260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.492260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092260 (E_RNA) where: Base-Base interactions energy: -468.854 where: short stacking energy: -216.166 Base-Backbone interact. energy: -1.646 local terms energy: -241.592156 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -49.901 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -720.207679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.207679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.207679 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -176.339 Base-Backbone interact. energy: 0.606 local terms energy: -230.836397 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -36.872 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -721.165558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.165558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.965558 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -190.283 Base-Backbone interact. energy: -0.513 local terms energy: -200.602638 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -43.795 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -637.057220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.057220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857220 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -153.556 Base-Backbone interact. energy: 2.298 local terms energy: -187.353825 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -641.605990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.605990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605990 (E_RNA) where: Base-Base interactions energy: -342.001 where: short stacking energy: -143.534 Base-Backbone interact. energy: 1.331 local terms energy: -192.936284 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1029.834801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.834801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.434801 (E_RNA) where: Base-Base interactions energy: -615.545 where: short stacking energy: -300.544 Base-Backbone interact. energy: -0.197 local terms energy: -309.692262 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1001.435700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.435700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.235700 (E_RNA) where: Base-Base interactions energy: -605.124 where: short stacking energy: -286.269 Base-Backbone interact. energy: -0.657 local terms energy: -289.454840 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -84.966 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -981.953529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.953529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.953529 (E_RNA) where: Base-Base interactions energy: -579.519 where: short stacking energy: -276.646 Base-Backbone interact. energy: -0.457 local terms energy: -293.977687 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -84.821 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -947.795211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.795211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.795211 (E_RNA) where: Base-Base interactions energy: -560.202 where: short stacking energy: -269.880 Base-Backbone interact. energy: -1.570 local terms energy: -278.023855 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -83.525 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -903.555512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.555512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.355512 (E_RNA) where: Base-Base interactions energy: -541.947 where: short stacking energy: -241.605 Base-Backbone interact. energy: -0.129 local terms energy: -255.279156 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -801.217398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.217398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.217398 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -204.271 Base-Backbone interact. energy: -1.982 local terms energy: -254.066121 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -49.877 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -743.008821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.008821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.808821 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -204.599 Base-Backbone interact. energy: 0.137 local terms energy: -208.646550 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -57.152 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -683.728572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.728572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328572 (E_RNA) where: Base-Base interactions energy: -374.773 where: short stacking energy: -166.877 Base-Backbone interact. energy: -2.227 local terms energy: -202.328982 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -27.778 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -664.592914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.592914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592914 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -157.156 Base-Backbone interact. energy: -1.556 local terms energy: -196.918884 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -34.666 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -634.665014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.665014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.465014 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.763 local terms energy: -171.041330 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -19.214 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: 357 Temperature: 0.900000 Total energy: -1028.054395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.054395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.054395 (E_RNA) where: Base-Base interactions energy: -615.284 where: short stacking energy: -298.845 Base-Backbone interact. energy: -0.945 local terms energy: -303.824652 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -89.784 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1015.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.576211 (E_RNA) where: Base-Base interactions energy: -623.403 where: short stacking energy: -297.180 Base-Backbone interact. energy: -1.099 local terms energy: -283.074435 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -86.425 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -988.984230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.984230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.984230 (E_RNA) where: Base-Base interactions energy: -592.386 where: short stacking energy: -284.367 Base-Backbone interact. energy: -0.101 local terms energy: -288.496569 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -910.622799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.622799 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -255.970 Base-Backbone interact. energy: 0.899 local terms energy: -265.478120 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -72.060 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -899.760991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.760991 (E_RNA) where: Base-Base interactions energy: -534.671 where: short stacking energy: -249.108 Base-Backbone interact. energy: -0.185 local terms energy: -256.905102 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -74.715 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -777.063729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.063729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.663729 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -211.293 Base-Backbone interact. energy: 1.009 local terms energy: -234.929670 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -53.415 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -716.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720523 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.401 local terms energy: -225.269989 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -51.881 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -687.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319023 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -171.068 Base-Backbone interact. energy: 0.482 local terms energy: -207.296759 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -30.445 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -671.473946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.473946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073946 (E_RNA) where: Base-Base interactions energy: -349.995 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.281 local terms energy: -216.798047 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -34.070 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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -658.243976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.243976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043976 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.590 local terms energy: -211.234160 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1026.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.800540 (E_RNA) where: Base-Base interactions energy: -612.938 where: short stacking energy: -287.866 Base-Backbone interact. energy: -1.726 local terms energy: -304.136190 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1000.061319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.061319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.061319 (E_RNA) where: Base-Base interactions energy: -605.131 where: short stacking energy: -287.302 Base-Backbone interact. energy: -0.289 local terms energy: -286.641242 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -987.403243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.403243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.203243 (E_RNA) where: Base-Base interactions energy: -590.312 where: short stacking energy: -270.211 Base-Backbone interact. energy: -0.757 local terms energy: -290.134120 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -81.347 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -901.208008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.208008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.008008 (E_RNA) where: Base-Base interactions energy: -536.711 where: short stacking energy: -245.702 Base-Backbone interact. energy: -0.465 local terms energy: -257.831966 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -878.942832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.942832 (E_RNA) where: Base-Base interactions energy: -527.763 where: short stacking energy: -247.249 Base-Backbone interact. energy: 3.020 local terms energy: -246.199919 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -67.676 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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -786.342072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.342072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.342072 (E_RNA) where: Base-Base interactions energy: -454.724 where: short stacking energy: -211.408 Base-Backbone interact. energy: 1.586 local terms energy: -225.204476 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -52.659 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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -705.968725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.968725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968725 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -179.102 Base-Backbone interact. energy: 0.869 local terms energy: -218.984284 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -50.820 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -676.589718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.589718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589718 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -153.012 Base-Backbone interact. energy: -1.218 local terms energy: -186.155451 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -690.415153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215153 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.306 local terms energy: -219.653598 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -42.917 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -651.794881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.794881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394881 (E_RNA) where: Base-Base interactions energy: -349.251 where: short stacking energy: -135.137 Base-Backbone interact. energy: 1.658 local terms energy: -199.801617 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1033.887318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.887318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.887318 (E_RNA) where: Base-Base interactions energy: -623.259 where: short stacking energy: -284.475 Base-Backbone interact. energy: 0.405 local terms energy: -303.033627 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1009.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.787239 (E_RNA) where: Base-Base interactions energy: -606.869 where: short stacking energy: -286.250 Base-Backbone interact. energy: -0.429 local terms energy: -294.489097 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -983.249308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.249308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.049308 (E_RNA) where: Base-Base interactions energy: -588.700 where: short stacking energy: -267.750 Base-Backbone interact. energy: -0.225 local terms energy: -288.124723 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -922.755488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.755488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.355488 (E_RNA) where: Base-Base interactions energy: -556.923 where: short stacking energy: -263.165 Base-Backbone interact. energy: -0.388 local terms energy: -261.045389 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -72.220 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -917.127247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.127247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.127247 (E_RNA) where: Base-Base interactions energy: -544.645 where: short stacking energy: -246.106 Base-Backbone interact. energy: -1.409 local terms energy: -263.073574 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -65.656 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -798.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.917915 (E_RNA) where: Base-Base interactions energy: -459.273 where: short stacking energy: -220.716 Base-Backbone interact. energy: -1.305 local terms energy: -233.340019 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -51.305 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -719.364013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964013 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -177.416 Base-Backbone interact. energy: 2.538 local terms energy: -235.682358 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -44.646 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -716.426500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.426500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226500 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -175.877 Base-Backbone interact. energy: 0.211 local terms energy: -212.020771 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -598.165266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.765266 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -122.917 Base-Backbone interact. energy: 0.717 local terms energy: -161.931406 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -678.229848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.229848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629848 (E_RNA) where: Base-Base interactions energy: -353.465 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.766 local terms energy: -221.399076 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1025.497367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.497367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.497367 (E_RNA) where: Base-Base interactions energy: -606.621 where: short stacking energy: -278.592 Base-Backbone interact. energy: -2.155 local terms energy: -308.720813 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -88.075 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -987.270345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.270345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.070345 (E_RNA) where: Base-Base interactions energy: -580.002 where: short stacking energy: -277.174 Base-Backbone interact. energy: -0.863 local terms energy: -300.205065 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -969.958543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.958543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.958543 (E_RNA) where: Base-Base interactions energy: -578.510 where: short stacking energy: -262.517 Base-Backbone interact. energy: -2.192 local terms energy: -281.256478 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -924.213127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.213127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.013127 (E_RNA) where: Base-Base interactions energy: -552.009 where: short stacking energy: -244.652 Base-Backbone interact. energy: -2.399 local terms energy: -263.605020 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -928.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.235573 (E_RNA) where: Base-Base interactions energy: -547.447 where: short stacking energy: -268.412 Base-Backbone interact. energy: -2.229 local terms energy: -270.559715 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -72.767 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -777.797584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.797584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.197584 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -189.870 Base-Backbone interact. energy: -2.345 local terms energy: -246.925814 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -753.786936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.786936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.386936 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -209.538 Base-Backbone interact. energy: -1.738 local terms energy: -224.420775 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -50.682 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -676.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856356 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -166.137 Base-Backbone interact. energy: 4.501 local terms energy: -194.254049 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -671.685366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.685366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285366 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -161.979 Base-Backbone interact. energy: 1.195 local terms energy: -201.086740 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -598.247770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647770 (E_RNA) where: Base-Base interactions energy: -324.760 where: short stacking energy: -129.848 Base-Backbone interact. energy: -1.111 local terms energy: -169.777252 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1037.800760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.800760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.600760 (E_RNA) where: Base-Base interactions energy: -636.031 where: short stacking energy: -301.597 Base-Backbone interact. energy: -1.980 local terms energy: -293.589636 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1000.307448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.307448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.107448 (E_RNA) where: Base-Base interactions energy: -596.783 where: short stacking energy: -276.126 Base-Backbone interact. energy: -0.796 local terms energy: -296.528293 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -80.221 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -990.408617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.408617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.808617 (E_RNA) where: Base-Base interactions energy: -595.505 where: short stacking energy: -287.983 Base-Backbone interact. energy: -0.594 local terms energy: -291.709115 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -88.677 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -915.657905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.657905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.457905 (E_RNA) where: Base-Base interactions energy: -549.259 where: short stacking energy: -249.232 Base-Backbone interact. energy: -1.270 local terms energy: -258.928886 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -903.943679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.943679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.743679 (E_RNA) where: Base-Base interactions energy: -535.844 where: short stacking energy: -251.310 Base-Backbone interact. energy: -0.125 local terms energy: -261.774305 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -782.766774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.766774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.566774 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -194.174 Base-Backbone interact. energy: -1.695 local terms energy: -247.514946 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -47.610 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -733.784250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.384250 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.965 local terms energy: -217.089729 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -43.973 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -690.017982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.017982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617982 (E_RNA) where: Base-Base interactions energy: -370.108 where: short stacking energy: -162.587 Base-Backbone interact. energy: 0.388 local terms energy: -215.898206 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -34.174 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: 361 Temperature: 1.300000 Total energy: -667.655394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.655394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655394 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -152.520 Base-Backbone interact. energy: -2.563 local terms energy: -199.397995 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -31.237 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: 361 Temperature: 1.350000 Total energy: -599.432581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032581 (E_RNA) where: Base-Base interactions energy: -323.910 where: short stacking energy: -140.080 Base-Backbone interact. energy: -1.274 local terms energy: -169.848857 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -17.406 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1009.099581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.099581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.899581 (E_RNA) where: Base-Base interactions energy: -611.755 where: short stacking energy: -283.097 Base-Backbone interact. energy: -0.804 local terms energy: -290.339996 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -84.062 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -989.688232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.688232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.688232 (E_RNA) where: Base-Base interactions energy: -590.265 where: short stacking energy: -265.270 Base-Backbone interact. energy: -0.916 local terms energy: -290.507220 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -986.089052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.089052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.089052 (E_RNA) where: Base-Base interactions energy: -592.170 where: short stacking energy: -292.559 Base-Backbone interact. energy: -1.021 local terms energy: -284.898360 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -93.244 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -922.374974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.374974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.374974 (E_RNA) where: Base-Base interactions energy: -545.784 where: short stacking energy: -244.363 Base-Backbone interact. energy: 0.581 local terms energy: -269.171817 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -75.052 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -909.668331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.668331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.668331 (E_RNA) where: Base-Base interactions energy: -534.316 where: short stacking energy: -242.713 Base-Backbone interact. energy: -0.543 local terms energy: -266.809310 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -72.281 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -780.080837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.080837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.080837 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -191.370 Base-Backbone interact. energy: -0.367 local terms energy: -231.765555 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -45.150 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -724.708409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.708409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.308409 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -186.446 Base-Backbone interact. energy: -2.460 local terms energy: -224.176491 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.254 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -667.060089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.060089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.860089 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.585 local terms energy: -200.916867 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -31.872 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -708.849470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649470 (E_RNA) where: Base-Base interactions energy: -392.541 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.506 local terms energy: -209.602587 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -35.177 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: 362 Temperature: 1.350000 Total energy: -618.236848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.236848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836848 (E_RNA) where: Base-Base interactions energy: -344.693 where: short stacking energy: -152.065 Base-Backbone interact. energy: 0.136 local terms energy: -169.279486 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -20.497 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -992.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.121984 (E_RNA) where: Base-Base interactions energy: -607.991 where: short stacking energy: -275.030 Base-Backbone interact. energy: -0.978 local terms energy: -277.152921 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1010.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.142555 (E_RNA) where: Base-Base interactions energy: -609.343 where: short stacking energy: -271.612 Base-Backbone interact. energy: -0.591 local terms energy: -294.208223 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -76.362 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -979.756718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.756718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.556718 (E_RNA) where: Base-Base interactions energy: -578.021 where: short stacking energy: -284.050 Base-Backbone interact. energy: -1.934 local terms energy: -293.601536 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -934.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.668690 (E_RNA) where: Base-Base interactions energy: -544.385 where: short stacking energy: -252.646 Base-Backbone interact. energy: -1.443 local terms energy: -282.841250 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -879.933615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.933615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.733615 (E_RNA) where: Base-Base interactions energy: -511.320 where: short stacking energy: -216.627 Base-Backbone interact. energy: -0.296 local terms energy: -262.117288 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -773.287237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.287237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.087237 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -191.825 Base-Backbone interact. energy: 1.949 local terms energy: -234.503429 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -51.781 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -736.059396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.059396 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -177.313 Base-Backbone interact. energy: 2.979 local terms energy: -221.357969 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -43.521 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: 363 Temperature: 1.250000 Total energy: -727.761617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.761617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.561617 (E_RNA) where: Base-Base interactions energy: -409.434 where: short stacking energy: -209.953 Base-Backbone interact. energy: -0.491 local terms energy: -211.636705 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -688.576521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.576521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176521 (E_RNA) where: Base-Base interactions energy: -381.677 where: short stacking energy: -174.477 Base-Backbone interact. energy: 2.273 local terms energy: -204.772932 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -625.195069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.195069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995069 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.127 local terms energy: -180.386540 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1011.368706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.368706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.368706 (E_RNA) where: Base-Base interactions energy: -599.194 where: short stacking energy: -275.907 Base-Backbone interact. energy: -2.002 local terms energy: -302.172901 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1005.305231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.305231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.305231 (E_RNA) where: Base-Base interactions energy: -605.173 where: short stacking energy: -266.062 Base-Backbone interact. energy: -2.212 local terms energy: -289.919946 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -966.421508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.421508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.421508 (E_RNA) where: Base-Base interactions energy: -568.605 where: short stacking energy: -270.956 Base-Backbone interact. energy: -0.987 local terms energy: -288.829939 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -961.289997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.289997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.289997 (E_RNA) where: Base-Base interactions energy: -577.067 where: short stacking energy: -267.622 Base-Backbone interact. energy: -2.095 local terms energy: -274.127656 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -83.636 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -888.330791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.330791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.330791 (E_RNA) where: Base-Base interactions energy: -511.178 where: short stacking energy: -232.228 Base-Backbone interact. energy: -0.458 local terms energy: -268.694920 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -69.997 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -789.248928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.248928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.848928 (E_RNA) where: Base-Base interactions energy: -453.574 where: short stacking energy: -211.496 Base-Backbone interact. energy: 1.393 local terms energy: -232.667837 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -52.553 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -741.915646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.915646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.915646 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -181.569 Base-Backbone interact. energy: -1.082 local terms energy: -232.480264 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -44.663 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -718.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.259478 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.621 local terms energy: -223.131731 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -643.575016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.575016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575016 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -160.726 Base-Backbone interact. energy: 3.123 local terms energy: -175.223759 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -30.843 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: 364 Temperature: 1.350000 Total energy: -589.520544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.120544 (E_RNA) where: Base-Base interactions energy: -322.006 where: short stacking energy: -127.040 Base-Backbone interact. energy: -1.035 local terms energy: -162.079615 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1019.279345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.279345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.079345 (E_RNA) where: Base-Base interactions energy: -613.036 where: short stacking energy: -286.664 Base-Backbone interact. energy: -1.227 local terms energy: -298.815826 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -992.685835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.685835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.485835 (E_RNA) where: Base-Base interactions energy: -599.856 where: short stacking energy: -292.450 Base-Backbone interact. energy: -1.473 local terms energy: -285.156471 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -84.473 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -979.795559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.795559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.795559 (E_RNA) where: Base-Base interactions energy: -586.877 where: short stacking energy: -281.724 Base-Backbone interact. energy: -0.595 local terms energy: -284.323641 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -886.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.887718 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -241.543 Base-Backbone interact. energy: 0.489 local terms energy: -264.482489 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -74.017 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -954.272834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.272834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.272834 (E_RNA) where: Base-Base interactions energy: -552.780 where: short stacking energy: -249.471 Base-Backbone interact. energy: -0.022 local terms energy: -293.470080 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -80.653 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -786.222524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.222524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.022524 (E_RNA) where: Base-Base interactions energy: -455.991 where: short stacking energy: -204.879 Base-Backbone interact. energy: 1.129 local terms energy: -225.159974 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.192 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -720.108247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.108247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108247 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.914 local terms energy: -231.063831 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -52.155 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -687.130673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.130673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130673 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -166.232 Base-Backbone interact. energy: -1.832 local terms energy: -207.804022 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -664.898503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.898503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498503 (E_RNA) where: Base-Base interactions energy: -367.746 where: short stacking energy: -172.777 Base-Backbone interact. energy: 1.381 local terms energy: -194.133310 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -635.677873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.677873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677873 (E_RNA) where: Base-Base interactions energy: -341.666 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.237 local terms energy: -185.774861 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1026.387796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.387796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.387796 (E_RNA) where: Base-Base interactions energy: -617.903 where: short stacking energy: -280.823 Base-Backbone interact. energy: -0.482 local terms energy: -300.003451 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -83.899 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1001.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.690994 (E_RNA) where: Base-Base interactions energy: -595.497 where: short stacking energy: -285.118 Base-Backbone interact. energy: -3.001 local terms energy: -295.193328 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -969.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.931980 (E_RNA) where: Base-Base interactions energy: -575.321 where: short stacking energy: -282.490 Base-Backbone interact. energy: -0.292 local terms energy: -287.318816 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -83.597 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -953.056224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.056224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.056224 (E_RNA) where: Base-Base interactions energy: -569.616 where: short stacking energy: -266.633 Base-Backbone interact. energy: 1.082 local terms energy: -276.522622 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -81.992 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -937.002985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.002985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.802985 (E_RNA) where: Base-Base interactions energy: -548.124 where: short stacking energy: -258.288 Base-Backbone interact. energy: -0.030 local terms energy: -282.648313 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -800.793938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.793938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.593938 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -209.765 Base-Backbone interact. energy: -0.571 local terms energy: -239.393781 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -61.850 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -738.296508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.296508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896508 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -185.000 Base-Backbone interact. energy: -0.170 local terms energy: -234.370430 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -54.140 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -695.251769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.251769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251769 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -151.479 Base-Backbone interact. energy: -1.545 local terms energy: -223.884658 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -644.164483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.164483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.164483 (E_RNA) where: Base-Base interactions energy: -363.234 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.877 local terms energy: -181.053246 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -19.016 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -634.800836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.800836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600836 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -144.654 Base-Backbone interact. energy: -1.484 local terms energy: -180.808670 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1016.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.524818 (E_RNA) where: Base-Base interactions energy: -599.185 where: short stacking energy: -274.947 Base-Backbone interact. energy: -1.596 local terms energy: -307.744097 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -85.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -982.199655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.199655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.199655 (E_RNA) where: Base-Base interactions energy: -587.224 where: short stacking energy: -280.154 Base-Backbone interact. energy: -1.275 local terms energy: -285.700886 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -997.992946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.992946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.992946 (E_RNA) where: Base-Base interactions energy: -600.403 where: short stacking energy: -286.918 Base-Backbone interact. energy: -0.541 local terms energy: -289.049315 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -87.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -950.575042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.575042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.375042 (E_RNA) where: Base-Base interactions energy: -564.350 where: short stacking energy: -263.684 Base-Backbone interact. energy: -1.668 local terms energy: -278.357387 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -88.122 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -937.151492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.151492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.151492 (E_RNA) where: Base-Base interactions energy: -562.498 where: short stacking energy: -269.072 Base-Backbone interact. energy: 0.967 local terms energy: -267.620379 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -79.684 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -785.968440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.968440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.968440 (E_RNA) where: Base-Base interactions energy: -460.507 where: short stacking energy: -206.945 Base-Backbone interact. energy: -0.084 local terms energy: -217.377164 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -52.449 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -744.538633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.538633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.338633 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.418 local terms energy: -212.995785 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -46.101 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -678.711177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.711177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311177 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -163.183 Base-Backbone interact. energy: -2.089 local terms energy: -196.186481 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -36.628 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: 367 Temperature: 1.300000 Total energy: -667.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759685 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.384 local terms energy: -197.415076 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -43.108 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: 367 Temperature: 1.350000 Total energy: -654.635678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435678 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.785 local terms energy: -193.220108 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -983.978046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.978046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.978046 (E_RNA) where: Base-Base interactions energy: -576.872 where: short stacking energy: -279.515 Base-Backbone interact. energy: -0.565 local terms energy: -298.541259 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -998.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.337844 (E_RNA) where: Base-Base interactions energy: -586.730 where: short stacking energy: -268.959 Base-Backbone interact. energy: 0.367 local terms energy: -305.974822 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -83.393 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -981.335719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.335719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.335719 (E_RNA) where: Base-Base interactions energy: -581.994 where: short stacking energy: -276.942 Base-Backbone interact. energy: -0.447 local terms energy: -290.894370 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -962.309045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.309045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.109045 (E_RNA) where: Base-Base interactions energy: -574.669 where: short stacking energy: -259.465 Base-Backbone interact. energy: 0.624 local terms energy: -282.064651 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -80.149 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -928.008457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.608457 (E_RNA) where: Base-Base interactions energy: -562.881 where: short stacking energy: -240.981 Base-Backbone interact. energy: -1.097 local terms energy: -259.630598 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -76.210 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -777.404409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.404409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.204409 (E_RNA) where: Base-Base interactions energy: -462.227 where: short stacking energy: -209.061 Base-Backbone interact. energy: 1.058 local terms energy: -210.035054 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.091 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -680.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445639 (E_RNA) where: Base-Base interactions energy: -376.147 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.470 local terms energy: -195.828749 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -31.448 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -696.125124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.125124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925124 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -173.737 Base-Backbone interact. energy: 3.506 local terms energy: -212.878927 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -36.048 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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -664.110775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.110775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.110775 (E_RNA) where: Base-Base interactions energy: -356.661 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.280 local terms energy: -199.170335 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -29.916 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: 368 Temperature: 1.350000 Total energy: -622.422664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.422664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222664 (E_RNA) where: Base-Base interactions energy: -320.683 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.633 local terms energy: -194.906732 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -994.114849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.114849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.114849 (E_RNA) where: Base-Base interactions energy: -585.926 where: short stacking energy: -280.901 Base-Backbone interact. energy: -0.496 local terms energy: -299.692939 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1016.802415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.802415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.402415 (E_RNA) where: Base-Base interactions energy: -605.478 where: short stacking energy: -294.896 Base-Backbone interact. energy: 0.138 local terms energy: -307.061808 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -93.644 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -990.032102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.032102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.832102 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -276.015 Base-Backbone interact. energy: 0.133 local terms energy: -297.420415 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -85.176 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -945.010436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.010436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.810436 (E_RNA) where: Base-Base interactions energy: -564.066 where: short stacking energy: -263.459 Base-Backbone interact. energy: -0.962 local terms energy: -273.782764 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -926.075890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.075890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.675890 (E_RNA) where: Base-Base interactions energy: -556.219 where: short stacking energy: -262.056 Base-Backbone interact. energy: -0.929 local terms energy: -264.528664 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -74.661 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -782.699636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.699636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.299636 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -198.757 Base-Backbone interact. energy: -1.515 local terms energy: -239.172262 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -50.951 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -700.338347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.338347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138347 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.658 local terms energy: -200.350334 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -44.575 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -722.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.479404 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.593 local terms energy: -207.527721 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -37.166 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -661.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772298 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -159.769 Base-Backbone interact. energy: 2.063 local terms energy: -201.399485 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -30.210 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: 369 Temperature: 1.350000 Total energy: -640.840994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.840994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640994 (E_RNA) where: Base-Base interactions energy: -355.470 where: short stacking energy: -156.540 Base-Backbone interact. energy: 2.250 local terms energy: -181.421213 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -31.435 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1010.333247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.333247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.333247 (E_RNA) where: Base-Base interactions energy: -592.405 where: short stacking energy: -296.968 Base-Backbone interact. energy: -0.809 local terms energy: -309.119180 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -975.118902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.118902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.118902 (E_RNA) where: Base-Base interactions energy: -572.308 where: short stacking energy: -281.417 Base-Backbone interact. energy: -0.590 local terms energy: -294.220462 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -999.544650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.544650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.144650 (E_RNA) where: Base-Base interactions energy: -599.557 where: short stacking energy: -274.009 Base-Backbone interact. energy: -0.929 local terms energy: -294.658572 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -931.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.832927 (E_RNA) where: Base-Base interactions energy: -557.880 where: short stacking energy: -263.081 Base-Backbone interact. energy: 0.889 local terms energy: -266.841466 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -74.027 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -927.105588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.105588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.105588 (E_RNA) where: Base-Base interactions energy: -543.228 where: short stacking energy: -237.079 Base-Backbone interact. energy: -1.303 local terms energy: -274.574171 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -78.827 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -791.927223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.927223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.927223 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -187.741 Base-Backbone interact. energy: -0.406 local terms energy: -240.683246 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -49.254 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -730.890350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.890350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.690350 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -185.012 Base-Backbone interact. energy: 0.807 local terms energy: -223.025764 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -45.167 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -712.726402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.726402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526402 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -191.586 Base-Backbone interact. energy: -2.271 local terms energy: -207.311805 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -43.690 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: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -666.301203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.301203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301203 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -163.913 Base-Backbone interact. energy: 0.758 local terms energy: -201.310624 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -36.787 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -584.294948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.294948 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -141.647 Base-Backbone interact. energy: -1.938 local terms energy: -164.071005 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -20.948 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: 371 Temperature: 0.900000 Total energy: -1020.268481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.268481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.068481 (E_RNA) where: Base-Base interactions energy: -616.283 where: short stacking energy: -290.327 Base-Backbone interact. energy: -0.876 local terms energy: -296.909157 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -88.307 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1017.771070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.771070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.771070 (E_RNA) where: Base-Base interactions energy: -605.452 where: short stacking energy: -283.457 Base-Backbone interact. energy: -1.478 local terms energy: -302.841106 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -953.080872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.080872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.080872 (E_RNA) where: Base-Base interactions energy: -576.853 where: short stacking energy: -273.095 Base-Backbone interact. energy: -0.408 local terms energy: -267.820559 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -923.184680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.184680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.984680 (E_RNA) where: Base-Base interactions energy: -556.969 where: short stacking energy: -256.073 Base-Backbone interact. energy: 0.292 local terms energy: -260.307254 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -929.353483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.353483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.353483 (E_RNA) where: Base-Base interactions energy: -543.629 where: short stacking energy: -257.891 Base-Backbone interact. energy: -2.195 local terms energy: -275.529444 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -78.882 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -770.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.478495 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -189.158 Base-Backbone interact. energy: -0.911 local terms energy: -213.536530 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -47.872 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -692.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018313 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -164.653 Base-Backbone interact. energy: 0.596 local terms energy: -213.355355 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -35.503 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -706.096102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.096102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696102 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -185.251 Base-Backbone interact. energy: -0.833 local terms energy: -213.294769 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -38.171 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -638.548356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.548356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.348356 (E_RNA) where: Base-Base interactions energy: -337.011 where: short stacking energy: -135.803 Base-Backbone interact. energy: -1.774 local terms energy: -193.563750 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -20.041 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -611.671040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.671040 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -146.368 Base-Backbone interact. energy: -1.092 local terms energy: -163.857918 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1026.478270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.478270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.478270 (E_RNA) where: Base-Base interactions energy: -614.971 where: short stacking energy: -294.544 Base-Backbone interact. energy: -0.282 local terms energy: -303.225207 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -89.774 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1005.863693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.863693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.863693 (E_RNA) where: Base-Base interactions energy: -592.831 where: short stacking energy: -265.063 Base-Backbone interact. energy: 0.533 local terms energy: -305.565599 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -82.873 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -940.383571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.383571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.183571 (E_RNA) where: Base-Base interactions energy: -556.645 where: short stacking energy: -268.962 Base-Backbone interact. energy: -1.266 local terms energy: -276.272855 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -77.106 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -930.479680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.479680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.879680 (E_RNA) where: Base-Base interactions energy: -565.182 where: short stacking energy: -260.585 Base-Backbone interact. energy: -0.451 local terms energy: -262.246881 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -79.512 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -926.577124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.577124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.177124 (E_RNA) where: Base-Base interactions energy: -540.488 where: short stacking energy: -239.091 Base-Backbone interact. energy: 0.159 local terms energy: -281.847968 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -69.727 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -797.748121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.748121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.148121 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -208.974 Base-Backbone interact. energy: -0.210 local terms energy: -242.032092 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -701.721180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.721180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.721180 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.867 local terms energy: -222.419334 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -45.538 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -724.150337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.150337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.950337 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -188.208 Base-Backbone interact. energy: -0.843 local terms energy: -218.485586 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -48.713 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -647.448647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.448647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048647 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.377 local terms energy: -171.750134 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -664.117239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.117239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117239 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.480 local terms energy: -192.446830 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1031.876314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.876314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.876314 (E_RNA) where: Base-Base interactions energy: -625.937 where: short stacking energy: -281.093 Base-Backbone interact. energy: -0.267 local terms energy: -297.671673 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1010.163453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.163453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.163453 (E_RNA) where: Base-Base interactions energy: -596.997 where: short stacking energy: -265.958 Base-Backbone interact. energy: 1.965 local terms energy: -307.131511 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -83.578 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -940.055862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.055862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.855862 (E_RNA) where: Base-Base interactions energy: -552.283 where: short stacking energy: -260.176 Base-Backbone interact. energy: 0.538 local terms energy: -282.110712 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -76.966 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -968.887700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.887700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.687700 (E_RNA) where: Base-Base interactions energy: -583.292 where: short stacking energy: -274.489 Base-Backbone interact. energy: -0.873 local terms energy: -278.523364 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -88.291 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -916.336468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.336468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.336468 (E_RNA) where: Base-Base interactions energy: -548.856 where: short stacking energy: -259.088 Base-Backbone interact. energy: -0.073 local terms energy: -259.407329 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -72.229 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -809.746152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.746152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.546152 (E_RNA) where: Base-Base interactions energy: -469.889 where: short stacking energy: -210.600 Base-Backbone interact. energy: -1.054 local terms energy: -232.603057 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -53.738 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -735.866062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.866062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266062 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -192.804 Base-Backbone interact. energy: -0.939 local terms energy: -225.173961 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -660.732073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.732073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532073 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -159.366 Base-Backbone interact. energy: 1.101 local terms energy: -201.850801 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -687.261735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.261735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861735 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -176.142 Base-Backbone interact. energy: -2.072 local terms energy: -217.513317 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -604.826550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826550 (E_RNA) where: Base-Base interactions energy: -339.535 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.275 local terms energy: -166.017020 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -21.105 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1014.221576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.221576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.021576 (E_RNA) where: Base-Base interactions energy: -604.361 where: short stacking energy: -287.525 Base-Backbone interact. energy: -2.145 local terms energy: -301.515750 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -85.430 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -998.868725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.868725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.668725 (E_RNA) where: Base-Base interactions energy: -597.186 where: short stacking energy: -266.494 Base-Backbone interact. energy: -2.682 local terms energy: -292.800473 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -84.954 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -991.623364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.623364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.423364 (E_RNA) where: Base-Base interactions energy: -610.395 where: short stacking energy: -284.304 Base-Backbone interact. energy: -0.993 local terms energy: -274.035532 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -956.432531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.432531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.432531 (E_RNA) where: Base-Base interactions energy: -559.006 where: short stacking energy: -264.756 Base-Backbone interact. energy: -0.202 local terms energy: -289.225241 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -76.695 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -889.727163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.727163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.527163 (E_RNA) where: Base-Base interactions energy: -518.711 where: short stacking energy: -227.457 Base-Backbone interact. energy: -0.275 local terms energy: -264.540966 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -775.087914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.087914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.687914 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.918 local terms energy: -241.247784 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -54.028 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -738.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.949729 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -196.857 Base-Backbone interact. energy: 0.694 local terms energy: -223.103189 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -43.398 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: 374 Temperature: 1.250000 Total energy: -680.833282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.833282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033282 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -163.177 Base-Backbone interact. energy: 1.822 local terms energy: -201.044071 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -30.203 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: 374 Temperature: 1.300000 Total energy: -690.474456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.474456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474456 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -170.092 Base-Backbone interact. energy: 0.530 local terms energy: -216.856017 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -35.968 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: 374 Temperature: 1.350000 Total energy: -611.566626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.566626 (E_RNA) where: Base-Base interactions energy: -327.532 where: short stacking energy: -141.316 Base-Backbone interact. energy: 1.078 local terms energy: -186.113370 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1012.207516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.207516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.207516 (E_RNA) where: Base-Base interactions energy: -605.978 where: short stacking energy: -277.311 Base-Backbone interact. energy: -1.315 local terms energy: -296.914248 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1015.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.847992 (E_RNA) where: Base-Base interactions energy: -614.684 where: short stacking energy: -285.339 Base-Backbone interact. energy: -1.446 local terms energy: -294.718068 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -86.951 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -985.700188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.700188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.700188 (E_RNA) where: Base-Base interactions energy: -582.759 where: short stacking energy: -272.964 Base-Backbone interact. energy: 0.310 local terms energy: -295.251329 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -953.598344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.598344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.598344 (E_RNA) where: Base-Base interactions energy: -560.839 where: short stacking energy: -267.960 Base-Backbone interact. energy: -1.299 local terms energy: -283.460080 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -80.216 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -904.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.487975 (E_RNA) where: Base-Base interactions energy: -521.326 where: short stacking energy: -246.093 Base-Backbone interact. energy: -0.950 local terms energy: -276.211904 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -78.564 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -784.378715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.378715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.378715 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -206.903 Base-Backbone interact. energy: -1.840 local terms energy: -239.063275 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -48.644 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -763.898870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.898870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.698870 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -192.531 Base-Backbone interact. energy: -1.591 local terms energy: -235.402572 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -56.011 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -648.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207079 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.620 local terms energy: -177.775507 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -707.367638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.367638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967638 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.023 local terms energy: -226.463414 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -618.687577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.687577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687577 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -137.972 Base-Backbone interact. energy: -1.451 local terms energy: -194.995756 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1017.656602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.656602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.656602 (E_RNA) where: Base-Base interactions energy: -607.867 where: short stacking energy: -283.699 Base-Backbone interact. energy: -2.782 local terms energy: -299.007915 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -85.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -992.415512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.415512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.015512 (E_RNA) where: Base-Base interactions energy: -602.346 where: short stacking energy: -281.570 Base-Backbone interact. energy: -0.239 local terms energy: -285.430725 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -85.327 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -974.393744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.393744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.393744 (E_RNA) where: Base-Base interactions energy: -590.815 where: short stacking energy: -284.125 Base-Backbone interact. energy: -1.148 local terms energy: -274.430419 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -84.149 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -922.554384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.554384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.554384 (E_RNA) where: Base-Base interactions energy: -541.711 where: short stacking energy: -256.703 Base-Backbone interact. energy: 0.811 local terms energy: -273.654359 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -79.539 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -864.166443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.166443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.766443 (E_RNA) where: Base-Base interactions energy: -491.732 where: short stacking energy: -221.119 Base-Backbone interact. energy: -1.714 local terms energy: -266.320699 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -67.396 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -796.551780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.551780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.351780 (E_RNA) where: Base-Base interactions energy: -460.980 where: short stacking energy: -209.452 Base-Backbone interact. energy: 0.166 local terms energy: -229.537662 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -50.505 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -760.090303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.090303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.890303 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.716 local terms energy: -223.396352 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -54.818 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -660.270933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.270933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270933 (E_RNA) where: Base-Base interactions energy: -347.323 where: short stacking energy: -159.532 Base-Backbone interact. energy: -1.116 local terms energy: -203.832219 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -631.411740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.411740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211740 (E_RNA) where: Base-Base interactions energy: -324.938 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.794 local terms energy: -199.479205 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -31.083 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -657.635742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.635742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235742 (E_RNA) where: Base-Base interactions energy: -348.589 where: short stacking energy: -150.062 Base-Backbone interact. energy: 0.185 local terms energy: -204.831478 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1009.186639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.186639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.786639 (E_RNA) where: Base-Base interactions energy: -604.719 where: short stacking energy: -277.174 Base-Backbone interact. energy: -1.648 local terms energy: -298.419332 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -87.883 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1002.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.263663 (E_RNA) where: Base-Base interactions energy: -587.585 where: short stacking energy: -280.076 Base-Backbone interact. energy: 0.178 local terms energy: -306.856683 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -989.274583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.274583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.074583 (E_RNA) where: Base-Base interactions energy: -592.038 where: short stacking energy: -276.233 Base-Backbone interact. energy: 0.569 local terms energy: -291.605724 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -948.356739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.356739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.356739 (E_RNA) where: Base-Base interactions energy: -561.098 where: short stacking energy: -264.497 Base-Backbone interact. energy: -0.209 local terms energy: -279.049403 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -77.205 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -887.924471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.924471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.724471 (E_RNA) where: Base-Base interactions energy: -519.221 where: short stacking energy: -225.121 Base-Backbone interact. energy: -0.285 local terms energy: -262.218455 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -801.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.356733 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -222.881 Base-Backbone interact. energy: -0.861 local terms energy: -241.819553 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -55.281 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -729.199861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.199861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.999861 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -186.718 Base-Backbone interact. energy: -1.781 local terms energy: -211.402315 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -42.093 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -668.875293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.875293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.875293 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -167.289 Base-Backbone interact. energy: -1.462 local terms energy: -176.051651 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -633.544048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.544048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144048 (E_RNA) where: Base-Base interactions energy: -334.538 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.069 local terms energy: -194.536929 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -32.209 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: 377 Temperature: 1.350000 Total energy: -677.853164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.853164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253164 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -153.501 Base-Backbone interact. energy: 2.298 local terms energy: -204.499126 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1008.706992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.706992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.706992 (E_RNA) where: Base-Base interactions energy: -596.088 where: short stacking energy: -281.353 Base-Backbone interact. energy: -0.884 local terms energy: -303.734902 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -82.901 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -985.489035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.489035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.489035 (E_RNA) where: Base-Base interactions energy: -575.114 where: short stacking energy: -268.587 Base-Backbone interact. energy: -3.099 local terms energy: -299.275960 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -84.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -987.523656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.523656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.523656 (E_RNA) where: Base-Base interactions energy: -594.044 where: short stacking energy: -283.813 Base-Backbone interact. energy: -0.565 local terms energy: -284.914772 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -938.027132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.027132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.027132 (E_RNA) where: Base-Base interactions energy: -542.568 where: short stacking energy: -258.904 Base-Backbone interact. energy: -0.522 local terms energy: -286.937094 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -71.174 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -893.494423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.494423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.494423 (E_RNA) where: Base-Base interactions energy: -530.329 where: short stacking energy: -249.966 Base-Backbone interact. energy: -0.025 local terms energy: -255.140654 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -73.054 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -758.770223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.770223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.370223 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -189.671 Base-Backbone interact. energy: -1.503 local terms energy: -215.549255 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -43.310 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -718.565852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.565852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165852 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -186.764 Base-Backbone interact. energy: -0.486 local terms energy: -213.273786 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -40.528 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -657.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.300503 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -142.443 Base-Backbone interact. energy: 0.117 local terms energy: -213.423075 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -35.536 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -694.522769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.522769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522769 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.670 local terms energy: -198.236199 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -36.302 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -629.083772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.083772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.683772 (E_RNA) where: Base-Base interactions energy: -339.205 where: short stacking energy: -131.931 Base-Backbone interact. energy: -1.910 local terms energy: -183.568380 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1011.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.104014 (E_RNA) where: Base-Base interactions energy: -606.908 where: short stacking energy: -287.176 Base-Backbone interact. energy: -1.375 local terms energy: -294.820602 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -86.743 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1002.483236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.483236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.083236 (E_RNA) where: Base-Base interactions energy: -600.728 where: short stacking energy: -280.937 Base-Backbone interact. energy: -2.650 local terms energy: -294.704487 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -87.731 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -989.707014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.707014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.707014 (E_RNA) where: Base-Base interactions energy: -595.957 where: short stacking energy: -284.868 Base-Backbone interact. energy: -0.781 local terms energy: -284.968544 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -908.090801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.090801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.890801 (E_RNA) where: Base-Base interactions energy: -526.320 where: short stacking energy: -249.558 Base-Backbone interact. energy: -0.598 local terms energy: -274.973359 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -884.070820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.070820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.470820 (E_RNA) where: Base-Base interactions energy: -518.318 where: short stacking energy: -237.577 Base-Backbone interact. energy: -0.292 local terms energy: -262.860347 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -67.792 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -744.911073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.911073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.511073 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -184.951 Base-Backbone interact. energy: -1.171 local terms energy: -238.443748 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -49.084 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -740.963640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.963640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.763640 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -187.937 Base-Backbone interact. energy: -0.019 local terms energy: -206.564080 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -39.738 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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -709.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277196 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -170.683 Base-Backbone interact. energy: -1.350 local terms energy: -220.125370 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -40.941 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: 379 Temperature: 1.300000 Total energy: -628.597409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.597409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997409 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -144.669 Base-Backbone interact. energy: -1.348 local terms energy: -186.565891 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -618.186247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.186247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786247 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -143.037 Base-Backbone interact. energy: -1.149 local terms energy: -187.115691 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -24.978 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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1014.191674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.191674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.191674 (E_RNA) where: Base-Base interactions energy: -608.183 where: short stacking energy: -287.724 Base-Backbone interact. energy: -0.072 local terms energy: -297.937107 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -996.521538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.521538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.521538 (E_RNA) where: Base-Base interactions energy: -576.867 where: short stacking energy: -272.978 Base-Backbone interact. energy: -1.156 local terms energy: -310.499060 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -87.917 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -970.388463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.388463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.388463 (E_RNA) where: Base-Base interactions energy: -568.570 where: short stacking energy: -264.509 Base-Backbone interact. energy: -0.615 local terms energy: -293.203644 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -86.578 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -937.030222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.030222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.030222 (E_RNA) where: Base-Base interactions energy: -551.273 where: short stacking energy: -257.810 Base-Backbone interact. energy: -0.251 local terms energy: -277.506783 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -78.313 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -883.127685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.127685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.727685 (E_RNA) where: Base-Base interactions energy: -505.677 where: short stacking energy: -243.633 Base-Backbone interact. energy: -0.353 local terms energy: -272.696848 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -74.937 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -751.977900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.977900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.177900 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -217.184 Base-Backbone interact. energy: 1.372 local terms energy: -219.964398 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -727.209110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.209110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009110 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.721 local terms energy: -222.384059 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.565 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -699.515697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.515697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515697 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -187.741 Base-Backbone interact. energy: -0.957 local terms energy: -211.325042 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -631.036604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.036604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036604 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.881 local terms energy: -164.726779 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -14.418 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: 380 Temperature: 1.350000 Total energy: -637.427544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.427544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227544 (E_RNA) where: Base-Base interactions energy: -333.966 where: short stacking energy: -133.594 Base-Backbone interact. energy: -3.463 local terms energy: -193.798441 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -21.731 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1019.352328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.352328 (E_RNA) where: Base-Base interactions energy: -623.494 where: short stacking energy: -287.437 Base-Backbone interact. energy: -1.333 local terms energy: -286.525437 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -92.592 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1007.182495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.182495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.182495 (E_RNA) where: Base-Base interactions energy: -598.204 where: short stacking energy: -284.461 Base-Backbone interact. energy: 1.052 local terms energy: -302.030429 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -81.858 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -974.936035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.936035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.936035 (E_RNA) where: Base-Base interactions energy: -573.537 where: short stacking energy: -280.522 Base-Backbone interact. energy: 0.403 local terms energy: -293.801313 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -927.436939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.836939 (E_RNA) where: Base-Base interactions energy: -551.874 where: short stacking energy: -261.484 Base-Backbone interact. energy: -0.632 local terms energy: -272.331635 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -74.281 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -841.327304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.327304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.127304 (E_RNA) where: Base-Base interactions energy: -474.768 where: short stacking energy: -228.744 Base-Backbone interact. energy: -2.027 local terms energy: -258.332032 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -735.292339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.292339 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -191.651 Base-Backbone interact. energy: 1.914 local terms energy: -227.828810 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -51.935 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -733.888990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.888990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.688990 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.966 local terms energy: -233.286373 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -49.286 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -666.049395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.049395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849395 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -150.794 Base-Backbone interact. energy: 0.142 local terms energy: -204.767706 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -617.442960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.442960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.842960 (E_RNA) where: Base-Base interactions energy: -341.647 where: short stacking energy: -145.845 Base-Backbone interact. energy: 0.450 local terms energy: -173.645815 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -629.219323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.219323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.219323 (E_RNA) where: Base-Base interactions energy: -355.378 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.740 local terms energy: -174.101929 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1016.990877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.990877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.990877 (E_RNA) where: Base-Base interactions energy: -607.832 where: short stacking energy: -286.402 Base-Backbone interact. energy: -0.818 local terms energy: -300.341502 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -86.524 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -993.232534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.232534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.232534 (E_RNA) where: Base-Base interactions energy: -606.232 where: short stacking energy: -285.100 Base-Backbone interact. energy: -0.735 local terms energy: -278.265244 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -85.482 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -988.776759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.776759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.776759 (E_RNA) where: Base-Base interactions energy: -583.333 where: short stacking energy: -281.082 Base-Backbone interact. energy: 1.361 local terms energy: -298.804817 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -89.203 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -942.188528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.188528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.588528 (E_RNA) where: Base-Base interactions energy: -557.477 where: short stacking energy: -266.109 Base-Backbone interact. energy: -0.705 local terms energy: -281.406009 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -79.224 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -833.078560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.078560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.678560 (E_RNA) where: Base-Base interactions energy: -481.118 where: short stacking energy: -219.413 Base-Backbone interact. energy: -0.720 local terms energy: -246.840510 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -65.047 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -771.821719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.821719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.821719 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -209.164 Base-Backbone interact. energy: -0.813 local terms energy: -226.470034 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -57.929 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -724.879357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.879357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.479357 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -166.973 Base-Backbone interact. energy: -1.550 local terms energy: -228.212168 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -39.962 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -693.154529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.154529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954529 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.577 local terms energy: -219.695966 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.885 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -675.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884415 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -158.369 Base-Backbone interact. energy: 1.677 local terms energy: -192.374195 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.693 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -631.628848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.628848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.628848 (E_RNA) where: Base-Base interactions energy: -353.080 where: short stacking energy: -166.820 Base-Backbone interact. energy: -1.010 local terms energy: -169.539067 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1028.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.019542 (E_RNA) where: Base-Base interactions energy: -618.530 where: short stacking energy: -293.907 Base-Backbone interact. energy: -0.091 local terms energy: -301.397998 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -89.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1003.707026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.707026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.707026 (E_RNA) where: Base-Base interactions energy: -602.313 where: short stacking energy: -287.382 Base-Backbone interact. energy: -3.330 local terms energy: -290.064167 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -982.077902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.077902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.677902 (E_RNA) where: Base-Base interactions energy: -573.136 where: short stacking energy: -272.987 Base-Backbone interact. energy: -1.405 local terms energy: -303.136855 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -932.984038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.984038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.584038 (E_RNA) where: Base-Base interactions energy: -545.448 where: short stacking energy: -272.539 Base-Backbone interact. energy: -1.749 local terms energy: -281.387352 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -83.658 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -889.227199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.227199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.027199 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -245.877 Base-Backbone interact. energy: 1.132 local terms energy: -280.001839 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -765.121169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.121169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.721169 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -200.316 Base-Backbone interact. energy: -0.264 local terms energy: -229.790662 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -49.949 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -672.372556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172556 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.134 local terms energy: -199.470530 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -25.355 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -709.548664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.548664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748664 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.467 local terms energy: -230.781085 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -43.157 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -644.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.524217 (E_RNA) where: Base-Base interactions energy: -352.442 where: short stacking energy: -149.731 Base-Backbone interact. energy: 2.089 local terms energy: -186.171341 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -24.436 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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -658.479910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.479910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.079910 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -158.258 Base-Backbone interact. energy: -1.596 local terms energy: -195.352459 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -27.531 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1015.009501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.009501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.809501 (E_RNA) where: Base-Base interactions energy: -606.244 where: short stacking energy: -280.186 Base-Backbone interact. energy: -0.207 local terms energy: -302.358428 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -86.252 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -993.478856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.478856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.078856 (E_RNA) where: Base-Base interactions energy: -605.079 where: short stacking energy: -291.703 Base-Backbone interact. energy: 0.735 local terms energy: -284.735739 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -83.773 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -980.950180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.950180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.950180 (E_RNA) where: Base-Base interactions energy: -574.183 where: short stacking energy: -259.260 Base-Backbone interact. energy: -0.382 local terms energy: -298.385371 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -83.936 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -928.684176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.484176 (E_RNA) where: Base-Base interactions energy: -547.408 where: short stacking energy: -258.598 Base-Backbone interact. energy: 0.352 local terms energy: -275.428034 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -896.637333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.637333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.237333 (E_RNA) where: Base-Base interactions energy: -528.992 where: short stacking energy: -247.479 Base-Backbone interact. energy: 0.603 local terms energy: -263.848432 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -77.986 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -726.313132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.313132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.313132 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -193.082 Base-Backbone interact. energy: 0.315 local terms energy: -212.980541 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -44.999 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -730.308691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.308691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.308691 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -177.131 Base-Backbone interact. energy: -1.440 local terms energy: -233.624311 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -42.929 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -667.911936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.911936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911936 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -162.576 Base-Backbone interact. energy: -1.301 local terms energy: -184.814780 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -631.774884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.574884 (E_RNA) where: Base-Base interactions energy: -342.473 where: short stacking energy: -143.351 Base-Backbone interact. energy: 4.742 local terms energy: -196.843232 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -643.302206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.302206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102206 (E_RNA) where: Base-Base interactions energy: -346.727 where: short stacking energy: -143.826 Base-Backbone interact. energy: 1.538 local terms energy: -191.912979 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -24.047 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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1008.297221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.297221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.097221 (E_RNA) where: Base-Base interactions energy: -612.682 where: short stacking energy: -265.860 Base-Backbone interact. energy: -0.915 local terms energy: -288.499565 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -981.743955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.743955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.743955 (E_RNA) where: Base-Base interactions energy: -597.525 where: short stacking energy: -280.661 Base-Backbone interact. energy: -0.872 local terms energy: -275.346875 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -961.859582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.859582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.859582 (E_RNA) where: Base-Base interactions energy: -569.184 where: short stacking energy: -269.089 Base-Backbone interact. energy: -1.772 local terms energy: -282.903139 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -957.632453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.632453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.432453 (E_RNA) where: Base-Base interactions energy: -571.971 where: short stacking energy: -266.532 Base-Backbone interact. energy: -1.269 local terms energy: -278.193076 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -89.404 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -895.629943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.629943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.429943 (E_RNA) where: Base-Base interactions energy: -526.573 where: short stacking energy: -235.575 Base-Backbone interact. energy: -0.458 local terms energy: -262.399616 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -750.918858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.918858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.718858 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -185.413 Base-Backbone interact. energy: -2.180 local terms energy: -213.207354 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -42.143 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -712.673116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.473116 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -188.277 Base-Backbone interact. energy: 0.839 local terms energy: -202.526308 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -41.804 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: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -693.724856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.724856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324856 (E_RNA) where: Base-Base interactions energy: -376.472 where: short stacking energy: -177.327 Base-Backbone interact. energy: -1.455 local terms energy: -211.397892 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -45.755 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -664.834168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.834168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834168 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -147.547 Base-Backbone interact. energy: 1.023 local terms energy: -204.069585 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -33.160 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -643.182775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.182775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.782775 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -177.833 Base-Backbone interact. energy: -2.523 local terms energy: -165.154728 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -21.194 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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1006.542675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.542675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.542675 (E_RNA) where: Base-Base interactions energy: -597.911 where: short stacking energy: -280.073 Base-Backbone interact. energy: -0.951 local terms energy: -299.681189 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1002.899836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.899836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.499836 (E_RNA) where: Base-Base interactions energy: -611.316 where: short stacking energy: -282.484 Base-Backbone interact. energy: -0.860 local terms energy: -286.323836 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -978.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.984812 (E_RNA) where: Base-Base interactions energy: -575.080 where: short stacking energy: -256.718 Base-Backbone interact. energy: -1.131 local terms energy: -294.773936 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -82.955 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -938.286910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.286910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.086910 (E_RNA) where: Base-Base interactions energy: -546.635 where: short stacking energy: -264.502 Base-Backbone interact. energy: -1.030 local terms energy: -284.421950 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -875.448590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.448590 (E_RNA) where: Base-Base interactions energy: -498.679 where: short stacking energy: -217.922 Base-Backbone interact. energy: -0.811 local terms energy: -267.958972 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -64.511 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -759.818140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.818140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.618140 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.839 local terms energy: -221.444786 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -38.261 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -722.765579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.765579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765579 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -175.404 Base-Backbone interact. energy: 0.321 local terms energy: -221.052093 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -50.900 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -709.432868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.432868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832868 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -153.132 Base-Backbone interact. energy: 2.184 local terms energy: -210.735340 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -47.364 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -654.699295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.699295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299295 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -152.605 Base-Backbone interact. energy: -1.402 local terms energy: -194.328547 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -31.932 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -624.584330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.584330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384330 (E_RNA) where: Base-Base interactions energy: -338.105 where: short stacking energy: -143.430 Base-Backbone interact. energy: 2.754 local terms energy: -183.032866 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -26.279 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1021.043987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.043987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.043987 (E_RNA) where: Base-Base interactions energy: -602.363 where: short stacking energy: -283.785 Base-Backbone interact. energy: -0.818 local terms energy: -309.862597 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -998.998762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.998762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.998762 (E_RNA) where: Base-Base interactions energy: -598.499 where: short stacking energy: -279.202 Base-Backbone interact. energy: -1.405 local terms energy: -291.095371 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -969.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.340802 (E_RNA) where: Base-Base interactions energy: -584.645 where: short stacking energy: -273.018 Base-Backbone interact. energy: -0.755 local terms energy: -275.940318 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -85.325 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -944.656989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.656989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.656989 (E_RNA) where: Base-Base interactions energy: -564.707 where: short stacking energy: -265.237 Base-Backbone interact. energy: -1.323 local terms energy: -270.626942 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -82.807 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -849.015654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.015654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.415654 (E_RNA) where: Base-Base interactions energy: -505.189 where: short stacking energy: -223.374 Base-Backbone interact. energy: 0.500 local terms energy: -241.727045 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -62.936 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: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -760.690126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.690126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.690126 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -187.734 Base-Backbone interact. energy: -2.213 local terms energy: -226.517964 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -702.950040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950040 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.582 local terms energy: -206.571606 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -29.353 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -738.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.827894 (E_RNA) where: Base-Base interactions energy: -408.749 where: short stacking energy: -192.982 Base-Backbone interact. energy: 0.718 local terms energy: -223.796326 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -47.735 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -652.467050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.467050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067050 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.484 local terms energy: -189.215181 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -24.589 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -605.483785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.483785 (E_RNA) where: Base-Base interactions energy: -337.298 where: short stacking energy: -132.747 Base-Backbone interact. energy: 1.124 local terms energy: -170.309710 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1030.669341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.669341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.669341 (E_RNA) where: Base-Base interactions energy: -612.939 where: short stacking energy: -292.015 Base-Backbone interact. energy: -2.335 local terms energy: -307.395496 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -91.191 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1003.897810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.897810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.097810 (E_RNA) where: Base-Base interactions energy: -604.052 where: short stacking energy: -286.372 Base-Backbone interact. energy: -1.569 local terms energy: -297.476495 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -85.732 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: 388 Temperature: 1.000000 Total energy: -963.540911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.540911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.340911 (E_RNA) where: Base-Base interactions energy: -575.881 where: short stacking energy: -267.870 Base-Backbone interact. energy: 0.338 local terms energy: -281.797766 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -67.218 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -88.256 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -913.143634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.143634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.143634 (E_RNA) where: Base-Base interactions energy: -546.272 where: short stacking energy: -246.117 Base-Backbone interact. energy: 0.013 local terms energy: -258.884623 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -73.489 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -857.850896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.850896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.650896 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -226.286 Base-Backbone interact. energy: 1.372 local terms energy: -269.119527 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -750.435418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.435418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.235418 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -191.922 Base-Backbone interact. energy: -0.414 local terms energy: -231.467389 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -717.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722440 (E_RNA) where: Base-Base interactions energy: -397.012 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.013 local terms energy: -212.697070 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -42.456 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -691.707281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707281 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -156.249 Base-Backbone interact. energy: 0.987 local terms energy: -217.731878 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -649.545748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.545748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945748 (E_RNA) where: Base-Base interactions energy: -357.057 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.113 local terms energy: -189.774984 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -615.768204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.768204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168204 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -150.235 Base-Backbone interact. energy: -2.131 local terms energy: -167.760874 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1021.381505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.381505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.381505 (E_RNA) where: Base-Base interactions energy: -615.815 where: short stacking energy: -282.133 Base-Backbone interact. energy: -1.378 local terms energy: -296.187622 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1013.305923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.305923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.305923 (E_RNA) where: Base-Base interactions energy: -602.095 where: short stacking energy: -277.208 Base-Backbone interact. energy: -0.782 local terms energy: -302.428676 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -84.081 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -985.359349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.359349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.159349 (E_RNA) where: Base-Base interactions energy: -580.984 where: short stacking energy: -271.609 Base-Backbone interact. energy: 0.914 local terms energy: -299.089153 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -83.476 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -950.796931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.796931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.596931 (E_RNA) where: Base-Base interactions energy: -560.425 where: short stacking energy: -262.446 Base-Backbone interact. energy: -0.758 local terms energy: -283.413171 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -84.736 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -838.455803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.455803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.255803 (E_RNA) where: Base-Base interactions energy: -491.965 where: short stacking energy: -218.869 Base-Backbone interact. energy: 2.899 local terms energy: -243.189582 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -753.356093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.356093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.956093 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -189.858 Base-Backbone interact. energy: -0.603 local terms energy: -243.367250 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -56.002 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -738.504092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.104092 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -181.626 Base-Backbone interact. energy: -3.371 local terms energy: -218.048575 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -43.851 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -709.609778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.609778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609778 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.066 local terms energy: -211.375062 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -619.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131514 (E_RNA) where: Base-Base interactions energy: -337.367 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.779 local terms energy: -172.985739 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -21.491 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: 389 Temperature: 1.350000 Total energy: -600.595032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.595032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995032 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -143.762 Base-Backbone interact. energy: -2.899 local terms energy: -174.405256 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1022.440755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.440755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.440755 (E_RNA) where: Base-Base interactions energy: -609.980 where: short stacking energy: -281.020 Base-Backbone interact. energy: -0.707 local terms energy: -303.753072 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -86.507 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1007.808768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.808768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.808768 (E_RNA) where: Base-Base interactions energy: -612.025 where: short stacking energy: -299.657 Base-Backbone interact. energy: -0.732 local terms energy: -287.051814 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -991.824254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.824254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.624254 (E_RNA) where: Base-Base interactions energy: -597.338 where: short stacking energy: -283.224 Base-Backbone interact. energy: -0.789 local terms energy: -287.497249 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -83.159 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -921.165550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.165550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.965550 (E_RNA) where: Base-Base interactions energy: -537.803 where: short stacking energy: -257.827 Base-Backbone interact. energy: 1.867 local terms energy: -279.029578 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -81.227 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -852.951255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.951255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.951255 (E_RNA) where: Base-Base interactions energy: -482.099 where: short stacking energy: -215.272 Base-Backbone interact. energy: -1.491 local terms energy: -261.361398 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -61.416 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -742.772078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.772078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.372078 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.323 local terms energy: -231.202231 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -39.497 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -711.076525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.076525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676525 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.903 local terms energy: -217.505285 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -32.095 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: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -722.205500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.205500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005500 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -170.764 Base-Backbone interact. energy: -1.657 local terms energy: -215.479578 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -34.315 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -664.215136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.215136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015136 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.853 local terms energy: -184.555765 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -31.889 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: 390 Temperature: 1.350000 Total energy: -618.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147740 (E_RNA) where: Base-Base interactions energy: -324.637 where: short stacking energy: -140.792 Base-Backbone interact. energy: 1.993 local terms energy: -191.503457 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -34.914 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1037.703020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.703020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.703020 (E_RNA) where: Base-Base interactions energy: -623.176 where: short stacking energy: -287.509 Base-Backbone interact. energy: -0.391 local terms energy: -306.136267 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -83.551 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1005.681865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.681865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.481865 (E_RNA) where: Base-Base interactions energy: -589.449 where: short stacking energy: -273.315 Base-Backbone interact. energy: -1.572 local terms energy: -308.460760 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -85.920 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1008.386695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.386695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.186695 (E_RNA) where: Base-Base interactions energy: -605.422 where: short stacking energy: -270.986 Base-Backbone interact. energy: -0.493 local terms energy: -296.271826 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -83.313 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -933.010943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.010943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.810943 (E_RNA) where: Base-Base interactions energy: -554.504 where: short stacking energy: -270.663 Base-Backbone interact. energy: -1.651 local terms energy: -270.655009 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -854.828371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.828371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.828371 (E_RNA) where: Base-Base interactions energy: -477.913 where: short stacking energy: -212.313 Base-Backbone interact. energy: -1.235 local terms energy: -267.680202 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -66.647 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -747.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.882411 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.300 local terms energy: -213.877657 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.816 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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -714.092504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.092504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892504 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -158.895 Base-Backbone interact. energy: -1.992 local terms energy: -217.326441 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -37.037 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -698.964406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.964406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764406 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -161.618 Base-Backbone interact. energy: 0.338 local terms energy: -203.959038 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -22.839 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -651.750382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550382 (E_RNA) where: Base-Base interactions energy: -348.933 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.234 local terms energy: -196.383382 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -35.772 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: 391 Temperature: 1.350000 Total energy: -599.555949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555949 (E_RNA) where: Base-Base interactions energy: -307.516 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.718 local terms energy: -183.322489 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1038.559835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.559835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.559835 (E_RNA) where: Base-Base interactions energy: -614.295 where: short stacking energy: -291.964 Base-Backbone interact. energy: -1.386 local terms energy: -314.879121 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -91.834 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1003.238338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.238338 (E_RNA) where: Base-Base interactions energy: -611.209 where: short stacking energy: -286.811 Base-Backbone interact. energy: -0.564 local terms energy: -283.465495 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -83.382 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -967.700013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.700013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.700013 (E_RNA) where: Base-Base interactions energy: -567.329 where: short stacking energy: -250.823 Base-Backbone interact. energy: 0.791 local terms energy: -293.162146 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -81.893 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -936.616474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.616474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.416474 (E_RNA) where: Base-Base interactions energy: -548.726 where: short stacking energy: -263.747 Base-Backbone interact. energy: 0.380 local terms energy: -282.070916 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -848.921198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.921198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.921198 (E_RNA) where: Base-Base interactions energy: -484.246 where: short stacking energy: -224.509 Base-Backbone interact. energy: -0.994 local terms energy: -255.680931 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -65.663 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -733.219965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.219965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.619965 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -198.480 Base-Backbone interact. energy: -1.530 local terms energy: -210.805982 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -764.575914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.575914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.375914 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -204.437 Base-Backbone interact. energy: -0.684 local terms energy: -231.884287 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -43.442 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: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -703.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977658 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -163.134 Base-Backbone interact. energy: 3.418 local terms energy: -220.923179 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -603.144890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144890 (E_RNA) where: Base-Base interactions energy: -311.926 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.959 local terms energy: -182.260421 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -17.280 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -644.941310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.941310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.341310 (E_RNA) where: Base-Base interactions energy: -357.885 where: short stacking energy: -168.387 Base-Backbone interact. energy: 4.699 local terms energy: -189.155202 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1021.583236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.583236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.583236 (E_RNA) where: Base-Base interactions energy: -603.380 where: short stacking energy: -294.606 Base-Backbone interact. energy: -0.910 local terms energy: -309.293055 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -90.499 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -990.923815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.923815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.923815 (E_RNA) where: Base-Base interactions energy: -600.046 where: short stacking energy: -281.300 Base-Backbone interact. energy: -1.981 local terms energy: -280.896485 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -83.323 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -989.202386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.202386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.802386 (E_RNA) where: Base-Base interactions energy: -585.920 where: short stacking energy: -257.779 Base-Backbone interact. energy: -0.666 local terms energy: -298.216325 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -80.989 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -942.612545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.612545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.612545 (E_RNA) where: Base-Base interactions energy: -555.712 where: short stacking energy: -261.406 Base-Backbone interact. energy: -0.179 local terms energy: -278.721785 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -71.517 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -846.115265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.115265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.115265 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -227.365 Base-Backbone interact. energy: -1.047 local terms energy: -243.582763 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -58.026 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -736.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.651215 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -170.306 Base-Backbone interact. energy: 0.803 local terms energy: -229.332645 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -40.228 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -712.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177190 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.717 local terms energy: -205.579496 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -37.934 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -690.568968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.568968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.968968 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -164.004 Base-Backbone interact. energy: 0.197 local terms energy: -208.706602 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -40.515 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: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -614.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.012943 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -127.933 Base-Backbone interact. energy: -1.181 local terms energy: -183.963016 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -13.131 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -619.127512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.127512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.127512 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -131.726 Base-Backbone interact. energy: -1.145 local terms energy: -181.904942 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1005.320950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.320950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.920950 (E_RNA) where: Base-Base interactions energy: -603.407 where: short stacking energy: -275.674 Base-Backbone interact. energy: -2.389 local terms energy: -295.125665 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -986.182102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.182102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.582102 (E_RNA) where: Base-Base interactions energy: -588.283 where: short stacking energy: -275.366 Base-Backbone interact. energy: 1.679 local terms energy: -296.977854 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -86.543 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: 394 Temperature: 1.000000 Total energy: -965.322116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.322116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.322116 (E_RNA) where: Base-Base interactions energy: -573.157 where: short stacking energy: -259.635 Base-Backbone interact. energy: -0.474 local terms energy: -283.691423 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -922.292845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.292845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.492845 (E_RNA) where: Base-Base interactions energy: -558.431 where: short stacking energy: -268.041 Base-Backbone interact. energy: -0.600 local terms energy: -262.461775 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -73.939 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -867.836864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.836864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.636864 (E_RNA) where: Base-Base interactions energy: -493.632 where: short stacking energy: -227.730 Base-Backbone interact. energy: -1.206 local terms energy: -266.799001 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -770.680917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.680917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.480917 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -192.953 Base-Backbone interact. energy: -0.788 local terms energy: -241.968686 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -52.036 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -760.119595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.119595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.919595 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.328 local terms energy: -210.598765 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -48.722 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -700.086183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.086183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086183 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -164.708 Base-Backbone interact. energy: -1.696 local terms energy: -214.698541 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -667.430548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.430548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030548 (E_RNA) where: Base-Base interactions energy: -351.602 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.934 local terms energy: -210.494530 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -626.270521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.270521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.070521 (E_RNA) where: Base-Base interactions energy: -339.871 where: short stacking energy: -152.124 Base-Backbone interact. energy: 0.748 local terms energy: -180.946686 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -25.281 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1008.569039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.569039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.369039 (E_RNA) where: Base-Base interactions energy: -605.452 where: short stacking energy: -293.363 Base-Backbone interact. energy: -0.655 local terms energy: -296.261980 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -88.058 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -992.917307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.917307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.917307 (E_RNA) where: Base-Base interactions energy: -600.753 where: short stacking energy: -265.873 Base-Backbone interact. energy: -1.646 local terms energy: -282.518929 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -84.129 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -979.442477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.442477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.442477 (E_RNA) where: Base-Base interactions energy: -584.660 where: short stacking energy: -288.015 Base-Backbone interact. energy: 1.415 local terms energy: -288.197060 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -929.905032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.905032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.905032 (E_RNA) where: Base-Base interactions energy: -538.285 where: short stacking energy: -249.197 Base-Backbone interact. energy: -1.267 local terms energy: -282.352146 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -74.129 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -879.541351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.541351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.341351 (E_RNA) where: Base-Base interactions energy: -501.613 where: short stacking energy: -227.369 Base-Backbone interact. energy: -1.335 local terms energy: -270.392572 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -779.557244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.557244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.157244 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -198.398 Base-Backbone interact. energy: -0.636 local terms energy: -251.046736 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -56.996 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -749.893081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.893081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.893081 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -188.609 Base-Backbone interact. energy: 1.505 local terms energy: -237.134494 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -57.547 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: 395 Temperature: 1.250000 Total energy: -683.639823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.639823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239823 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.164 local terms energy: -195.908712 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -38.460 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -689.751499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.751499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751499 (E_RNA) where: Base-Base interactions energy: -365.821 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.937 local terms energy: -214.993875 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -44.532 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: 395 Temperature: 1.350000 Total energy: -623.093115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.093115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.893115 (E_RNA) where: Base-Base interactions energy: -326.895 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.488 local terms energy: -189.510374 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -19.262 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1026.954221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.954221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.954221 (E_RNA) where: Base-Base interactions energy: -625.623 where: short stacking energy: -292.393 Base-Backbone interact. energy: -1.979 local terms energy: -291.352225 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1002.344493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.344493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.344493 (E_RNA) where: Base-Base interactions energy: -603.053 where: short stacking energy: -282.151 Base-Backbone interact. energy: 0.691 local terms energy: -291.981732 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -970.102688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.102688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.902688 (E_RNA) where: Base-Base interactions energy: -571.323 where: short stacking energy: -268.306 Base-Backbone interact. energy: -0.840 local terms energy: -291.739592 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -82.318 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -921.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.569643 (E_RNA) where: Base-Base interactions energy: -529.112 where: short stacking energy: -268.176 Base-Backbone interact. energy: -1.557 local terms energy: -286.900393 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -77.172 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -857.477690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.477690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.477690 (E_RNA) where: Base-Base interactions energy: -496.219 where: short stacking energy: -231.101 Base-Backbone interact. energy: -0.292 local terms energy: -252.966693 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -61.158 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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -789.331288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.331288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.131288 (E_RNA) where: Base-Base interactions energy: -455.188 where: short stacking energy: -212.081 Base-Backbone interact. energy: 0.152 local terms energy: -228.095044 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -63.165 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -740.079695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.079695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.879695 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -193.303 Base-Backbone interact. energy: -1.973 local terms energy: -230.630318 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -44.188 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -713.321783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.321783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321783 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.441 local terms energy: -209.924807 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -677.820247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.820247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820247 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -163.580 Base-Backbone interact. energy: 1.886 local terms energy: -201.305433 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -39.300 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: 396 Temperature: 1.350000 Total energy: -615.636546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236546 (E_RNA) where: Base-Base interactions energy: -332.335 where: short stacking energy: -141.649 Base-Backbone interact. energy: 2.357 local terms energy: -181.258301 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -23.553 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1018.056715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.056715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.056715 (E_RNA) where: Base-Base interactions energy: -612.136 where: short stacking energy: -283.764 Base-Backbone interact. energy: -3.798 local terms energy: -294.122707 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -88.263 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1007.474140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.474140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.474140 (E_RNA) where: Base-Base interactions energy: -603.212 where: short stacking energy: -277.534 Base-Backbone interact. energy: 0.532 local terms energy: -296.794039 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -968.409732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.409732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.409732 (E_RNA) where: Base-Base interactions energy: -571.713 where: short stacking energy: -260.308 Base-Backbone interact. energy: -0.069 local terms energy: -288.627269 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -87.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -927.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.414768 (E_RNA) where: Base-Base interactions energy: -539.462 where: short stacking energy: -262.366 Base-Backbone interact. energy: -1.122 local terms energy: -278.830773 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -74.473 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -850.439377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.439377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.439377 (E_RNA) where: Base-Base interactions energy: -507.119 where: short stacking energy: -228.833 Base-Backbone interact. energy: -0.109 local terms energy: -235.210943 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -59.308 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -760.031129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.031129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.431129 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -188.480 Base-Backbone interact. energy: -0.457 local terms energy: -240.059495 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -774.367147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.367147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.167147 (E_RNA) where: Base-Base interactions energy: -454.152 where: short stacking energy: -206.117 Base-Backbone interact. energy: -1.317 local terms energy: -212.697882 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.427 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -701.405473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.405473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405473 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -176.436 Base-Backbone interact. energy: -1.023 local terms energy: -206.342667 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -650.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384171 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -158.330 Base-Backbone interact. energy: 1.032 local terms energy: -183.916781 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -636.118830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.118830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.118830 (E_RNA) where: Base-Base interactions energy: -331.844 where: short stacking energy: -142.522 Base-Backbone interact. energy: -1.271 local terms energy: -195.003508 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1019.639040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.639040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.639040 (E_RNA) where: Base-Base interactions energy: -605.681 where: short stacking energy: -280.533 Base-Backbone interact. energy: -0.892 local terms energy: -305.065290 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -67.294 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -82.744 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -992.478386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.478386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.478386 (E_RNA) where: Base-Base interactions energy: -589.042 where: short stacking energy: -272.714 Base-Backbone interact. energy: 1.885 local terms energy: -297.321898 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -927.541792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.541792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.341792 (E_RNA) where: Base-Base interactions energy: -539.902 where: short stacking energy: -268.884 Base-Backbone interact. energy: -0.592 local terms energy: -280.848690 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -80.287 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -934.017206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.017206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.817206 (E_RNA) where: Base-Base interactions energy: -561.419 where: short stacking energy: -257.875 Base-Backbone interact. energy: -0.551 local terms energy: -265.846905 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -850.077187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.077187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.677187 (E_RNA) where: Base-Base interactions energy: -501.087 where: short stacking energy: -222.930 Base-Backbone interact. energy: -0.984 local terms energy: -243.605868 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -63.938 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -754.977334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.977334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.777334 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -203.316 Base-Backbone interact. energy: 0.917 local terms energy: -229.480772 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -742.284836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.284836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.284836 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -196.920 Base-Backbone interact. energy: 0.721 local terms energy: -231.044013 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -54.697 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: 398 Temperature: 1.250000 Total energy: -680.111326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.111326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511326 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -172.189 Base-Backbone interact. energy: 3.120 local terms energy: -208.311953 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -37.786 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -674.740767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.740767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540767 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -162.167 Base-Backbone interact. energy: -1.164 local terms energy: -209.566784 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -39.418 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: 398 Temperature: 1.350000 Total energy: -600.928296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528296 (E_RNA) where: Base-Base interactions energy: -331.702 where: short stacking energy: -137.080 Base-Backbone interact. energy: -1.182 local terms energy: -163.644444 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -12.747 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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1011.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.687823 (E_RNA) where: Base-Base interactions energy: -605.904 where: short stacking energy: -285.908 Base-Backbone interact. energy: -1.140 local terms energy: -296.644238 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -84.314 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -996.227395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.227395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.227395 (E_RNA) where: Base-Base interactions energy: -600.112 where: short stacking energy: -283.678 Base-Backbone interact. energy: -2.368 local terms energy: -285.747333 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -84.466 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -968.871339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.871339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.871339 (E_RNA) where: Base-Base interactions energy: -575.773 where: short stacking energy: -272.803 Base-Backbone interact. energy: -0.850 local terms energy: -284.247682 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -950.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.226463 (E_RNA) where: Base-Base interactions energy: -573.799 where: short stacking energy: -271.791 Base-Backbone interact. energy: 0.754 local terms energy: -269.181474 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -80.473 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -857.627885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.627885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.627885 (E_RNA) where: Base-Base interactions energy: -484.785 where: short stacking energy: -229.653 Base-Backbone interact. energy: -0.297 local terms energy: -264.545252 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -55.959 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -740.967873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.767873 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -194.628 Base-Backbone interact. energy: 4.545 local terms energy: -223.184551 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -764.418564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.418564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.618564 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -200.253 Base-Backbone interact. energy: -2.677 local terms energy: -233.030468 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -43.331 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -707.255379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.255379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255379 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -168.394 Base-Backbone interact. energy: 1.429 local terms energy: -214.955621 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -654.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055872 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.293 local terms energy: -196.956844 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -35.410 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: 399 Temperature: 1.350000 Total energy: -623.403130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.403130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203131 (E_RNA) where: Base-Base interactions energy: -329.603 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.580 local terms energy: -187.020678 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -24.006 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1024.226782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.226782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.626782 (E_RNA) where: Base-Base interactions energy: -618.229 where: short stacking energy: -283.998 Base-Backbone interact. energy: -0.667 local terms energy: -302.730248 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -82.918 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: 400 Temperature: 0.950000 Total energy: -990.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.633579 (E_RNA) where: Base-Base interactions energy: -585.992 where: short stacking energy: -270.379 Base-Backbone interact. energy: -1.241 local terms energy: -295.400746 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -949.888013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.888013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.888013 (E_RNA) where: Base-Base interactions energy: -557.631 where: short stacking energy: -266.717 Base-Backbone interact. energy: -0.932 local terms energy: -283.325690 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -945.102287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.102287 (E_RNA) where: Base-Base interactions energy: -560.900 where: short stacking energy: -261.869 Base-Backbone interact. energy: -0.525 local terms energy: -275.677595 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -77.541 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -857.170019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.170019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.170019 (E_RNA) where: Base-Base interactions energy: -501.314 where: short stacking energy: -242.822 Base-Backbone interact. energy: -0.766 local terms energy: -247.089917 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -62.519 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -722.870780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.870780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.870780 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -192.846 Base-Backbone interact. energy: 0.691 local terms energy: -201.825620 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -47.485 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -738.186481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.186481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.986481 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -187.500 Base-Backbone interact. energy: -0.562 local terms energy: -242.008229 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -47.193 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -728.306379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.306379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306379 (E_RNA) where: Base-Base interactions energy: -377.625 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.574 local terms energy: -242.106862 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -647.396977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.396977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196977 (E_RNA) where: Base-Base interactions energy: -345.596 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.821 local terms energy: -194.779889 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -661.239594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.239594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839594 (E_RNA) where: Base-Base interactions energy: -352.820 where: short stacking energy: -143.838 Base-Backbone interact. energy: 1.183 local terms energy: -205.202941 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -17.157 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1029.374756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.374756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.974756 (E_RNA) where: Base-Base interactions energy: -619.078 where: short stacking energy: -287.057 Base-Backbone interact. energy: -2.100 local terms energy: -303.796501 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -90.782 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -978.295064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.295064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.295064 (E_RNA) where: Base-Base interactions energy: -568.733 where: short stacking energy: -268.572 Base-Backbone interact. energy: 2.665 local terms energy: -304.227705 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -82.255 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -955.362823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.362823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.162823 (E_RNA) where: Base-Base interactions energy: -558.107 where: short stacking energy: -270.295 Base-Backbone interact. energy: -0.551 local terms energy: -290.505233 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -82.573 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -941.172382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.172382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.772382 (E_RNA) where: Base-Base interactions energy: -550.172 where: short stacking energy: -265.549 Base-Backbone interact. energy: -1.055 local terms energy: -285.545905 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -76.881 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -846.175270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.175270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.175270 (E_RNA) where: Base-Base interactions energy: -480.600 where: short stacking energy: -232.565 Base-Backbone interact. energy: -0.695 local terms energy: -256.880059 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -58.699 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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -765.880590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.880590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.680590 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -196.996 Base-Backbone interact. energy: -0.745 local terms energy: -249.839199 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -731.142401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.142401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.942401 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -179.707 Base-Backbone interact. energy: -1.398 local terms energy: -219.209363 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -39.517 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -684.679990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.679990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079990 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -157.261 Base-Backbone interact. energy: 0.116 local terms energy: -208.670024 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -44.872 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -631.010747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.010747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.010747 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -144.031 Base-Backbone interact. energy: -1.361 local terms energy: -191.790020 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -28.408 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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -646.697858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.697858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297858 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -166.255 Base-Backbone interact. energy: -1.068 local terms energy: -182.435380 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -27.652 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1029.111338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.111338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.111338 (E_RNA) where: Base-Base interactions energy: -612.252 where: short stacking energy: -281.967 Base-Backbone interact. energy: -0.878 local terms energy: -307.981091 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -82.867 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -996.949834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.949834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.949834 (E_RNA) where: Base-Base interactions energy: -588.186 where: short stacking energy: -275.725 Base-Backbone interact. energy: -0.653 local terms energy: -300.110861 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -969.663362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.663362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.663362 (E_RNA) where: Base-Base interactions energy: -575.093 where: short stacking energy: -285.061 Base-Backbone interact. energy: -1.197 local terms energy: -285.372660 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -84.160 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -938.491655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.491655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.891655 (E_RNA) where: Base-Base interactions energy: -554.777 where: short stacking energy: -268.407 Base-Backbone interact. energy: -0.418 local terms energy: -280.696392 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -74.404 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -860.281615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.281615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.081615 (E_RNA) where: Base-Base interactions energy: -504.041 where: short stacking energy: -229.951 Base-Backbone interact. energy: -0.790 local terms energy: -249.250199 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -755.834638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.834638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.634638 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.022 local terms energy: -241.045007 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -48.456 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -712.015576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.015576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615576 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -179.493 Base-Backbone interact. energy: -1.987 local terms energy: -202.551784 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -47.338 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -677.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.952183 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.386 local terms energy: -211.821845 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -691.149931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.149931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149931 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.233 local terms energy: -207.980648 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -36.978 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: 402 Temperature: 1.350000 Total energy: -645.099066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.099066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499066 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -156.708 Base-Backbone interact. energy: 3.436 local terms energy: -184.560528 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1019.205907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.805907 (E_RNA) where: Base-Base interactions energy: -602.985 where: short stacking energy: -287.389 Base-Backbone interact. energy: -0.786 local terms energy: -311.034410 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -986.008913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.008913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.008913 (E_RNA) where: Base-Base interactions energy: -588.340 where: short stacking energy: -274.335 Base-Backbone interact. energy: -0.773 local terms energy: -288.896803 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -957.120866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.120866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.120866 (E_RNA) where: Base-Base interactions energy: -571.638 where: short stacking energy: -276.919 Base-Backbone interact. energy: 0.129 local terms energy: -277.611759 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -911.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.365859 (E_RNA) where: Base-Base interactions energy: -530.831 where: short stacking energy: -247.598 Base-Backbone interact. energy: -0.791 local terms energy: -271.743781 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -75.804 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -803.597575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.597575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.197575 (E_RNA) where: Base-Base interactions energy: -452.590 where: short stacking energy: -206.159 Base-Backbone interact. energy: -1.480 local terms energy: -245.127250 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -49.566 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -749.669228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.669228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.669228 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.604 local terms energy: -228.747476 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -46.572 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -721.130150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.130150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.730150 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.839 local terms energy: -218.915634 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -39.064 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -646.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.762149 (E_RNA) where: Base-Base interactions energy: -345.122 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.564 local terms energy: -199.204208 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -25.029 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: 403 Temperature: 1.300000 Total energy: -664.723621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.723621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523621 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -161.794 Base-Backbone interact. energy: 1.256 local terms energy: -197.984553 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -32.285 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: 403 Temperature: 1.350000 Total energy: -647.896971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.896971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696971 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.350 local terms energy: -200.481421 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -28.578 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1037.374922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.374922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.374922 (E_RNA) where: Base-Base interactions energy: -623.143 where: short stacking energy: -300.105 Base-Backbone interact. energy: -0.063 local terms energy: -306.169485 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1000.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.349426 (E_RNA) where: Base-Base interactions energy: -590.620 where: short stacking energy: -279.904 Base-Backbone interact. energy: 0.200 local terms energy: -303.928780 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -946.726303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.726303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.726303 (E_RNA) where: Base-Base interactions energy: -549.538 where: short stacking energy: -261.353 Base-Backbone interact. energy: -2.544 local terms energy: -286.644747 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -963.045276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.045276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.045276 (E_RNA) where: Base-Base interactions energy: -563.021 where: short stacking energy: -274.100 Base-Backbone interact. energy: -0.185 local terms energy: -291.839512 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -80.667 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -810.455358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.455358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.455358 (E_RNA) where: Base-Base interactions energy: -471.545 where: short stacking energy: -214.410 Base-Backbone interact. energy: 5.560 local terms energy: -236.470270 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -58.495 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -772.463687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.463687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.463687 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -201.433 Base-Backbone interact. energy: 0.352 local terms energy: -240.384876 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -47.769 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -737.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.553963 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.727 local terms energy: -225.712124 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -44.212 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -663.627148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.627148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.427148 (E_RNA) where: Base-Base interactions energy: -358.274 where: short stacking energy: -160.881 Base-Backbone interact. energy: -1.125 local terms energy: -198.028002 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -28.537 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -684.748744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.748744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948744 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -180.715 Base-Backbone interact. energy: -0.311 local terms energy: -215.030602 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -49.521 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: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -596.809085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.809085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.609085 (E_RNA) where: Base-Base interactions energy: -321.457 where: short stacking energy: -129.864 Base-Backbone interact. energy: -2.159 local terms energy: -175.992445 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -24.363 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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1028.741334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.741334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.741334 (E_RNA) where: Base-Base interactions energy: -607.221 where: short stacking energy: -293.872 Base-Backbone interact. energy: 0.517 local terms energy: -314.037143 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -89.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1008.398402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.398402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.398402 (E_RNA) where: Base-Base interactions energy: -612.376 where: short stacking energy: -278.043 Base-Backbone interact. energy: -1.581 local terms energy: -286.441365 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -951.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.555628 (E_RNA) where: Base-Base interactions energy: -555.943 where: short stacking energy: -252.331 Base-Backbone interact. energy: -0.800 local terms energy: -288.811992 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -82.167 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -930.291959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.291959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.291959 (E_RNA) where: Base-Base interactions energy: -548.480 where: short stacking energy: -261.206 Base-Backbone interact. energy: 1.082 local terms energy: -274.893509 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -76.982 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -822.780526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.780526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.780526 (E_RNA) where: Base-Base interactions energy: -471.425 where: short stacking energy: -227.009 Base-Backbone interact. energy: -0.962 local terms energy: -242.393146 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -60.883 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -769.085377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.085377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.085377 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -211.490 Base-Backbone interact. energy: 0.137 local terms energy: -233.363868 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -52.342 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -733.978206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.978206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.978206 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -168.415 Base-Backbone interact. energy: -2.489 local terms energy: -235.749574 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -46.502 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: 405 Temperature: 1.250000 Total energy: -731.897624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.897624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.697624 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -197.183 Base-Backbone interact. energy: -0.774 local terms energy: -223.182572 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -658.004044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.004044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804044 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.835 local terms energy: -195.411990 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -34.776 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: 405 Temperature: 1.350000 Total energy: -609.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066124 (E_RNA) where: Base-Base interactions energy: -354.594 where: short stacking energy: -146.233 Base-Backbone interact. energy: 4.148 local terms energy: -159.619317 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1022.865407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.865407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.865407 (E_RNA) where: Base-Base interactions energy: -609.994 where: short stacking energy: -281.209 Base-Backbone interact. energy: -0.354 local terms energy: -304.517664 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -89.045 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -992.861517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.861517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.861517 (E_RNA) where: Base-Base interactions energy: -596.011 where: short stacking energy: -278.669 Base-Backbone interact. energy: -0.789 local terms energy: -288.061469 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -957.270611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.270611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.270611 (E_RNA) where: Base-Base interactions energy: -559.179 where: short stacking energy: -267.000 Base-Backbone interact. energy: 2.429 local terms energy: -292.520408 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -937.798447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.798447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.798447 (E_RNA) where: Base-Base interactions energy: -555.932 where: short stacking energy: -275.852 Base-Backbone interact. energy: -0.901 local terms energy: -272.964974 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -75.747 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -842.797997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.597997 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -210.030 Base-Backbone interact. energy: -1.092 local terms energy: -260.535659 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -740.804639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.804639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.004639 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -194.622 Base-Backbone interact. energy: 0.619 local terms energy: -231.521436 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -47.443 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -735.933225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.933225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333225 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -178.420 Base-Backbone interact. energy: -1.646 local terms energy: -238.663012 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -697.769303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.769303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569303 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -169.016 Base-Backbone interact. energy: -1.354 local terms energy: -226.999230 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -44.574 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -671.938241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.938241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938241 (E_RNA) where: Base-Base interactions energy: -369.728 where: short stacking energy: -171.110 Base-Backbone interact. energy: 0.385 local terms energy: -194.595800 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -34.888 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: 406 Temperature: 1.350000 Total energy: -617.571510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.571510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.571510 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -146.769 Base-Backbone interact. energy: -1.220 local terms energy: -178.986706 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1017.179186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.179186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.179186 (E_RNA) where: Base-Base interactions energy: -617.498 where: short stacking energy: -285.329 Base-Backbone interact. energy: -0.408 local terms energy: -291.273213 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -978.624184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.624184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.624184 (E_RNA) where: Base-Base interactions energy: -578.791 where: short stacking energy: -264.235 Base-Backbone interact. energy: -0.520 local terms energy: -291.313480 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -84.716 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1000.082144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.082144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.882144 (E_RNA) where: Base-Base interactions energy: -594.304 where: short stacking energy: -277.873 Base-Backbone interact. energy: 1.931 local terms energy: -301.509623 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -84.671 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -949.012080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.012080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.012080 (E_RNA) where: Base-Base interactions energy: -557.952 where: short stacking energy: -276.945 Base-Backbone interact. energy: 0.106 local terms energy: -283.166160 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -82.958 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -830.841512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.841512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.641512 (E_RNA) where: Base-Base interactions energy: -468.549 where: short stacking energy: -221.686 Base-Backbone interact. energy: 2.559 local terms energy: -258.651572 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -749.673676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.673676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.673676 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -183.569 Base-Backbone interact. energy: 0.481 local terms energy: -227.828957 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -34.804 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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -790.087987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.087987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.887987 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -188.690 Base-Backbone interact. energy: 0.127 local terms energy: -243.853459 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -56.197 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -722.350829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.350829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.550829 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -172.604 Base-Backbone interact. energy: 0.158 local terms energy: -221.844336 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -659.731010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.731010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731010 (E_RNA) where: Base-Base interactions energy: -352.032 where: short stacking energy: -159.391 Base-Backbone interact. energy: -1.169 local terms energy: -198.529648 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -603.291507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.091507 (E_RNA) where: Base-Base interactions energy: -320.145 where: short stacking energy: -150.411 Base-Backbone interact. energy: 0.534 local terms energy: -177.480896 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -22.149 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1011.942654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.942654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.942654 (E_RNA) where: Base-Base interactions energy: -593.005 where: short stacking energy: -273.364 Base-Backbone interact. energy: -0.625 local terms energy: -310.312633 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -993.571351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.571351 (E_RNA) where: Base-Base interactions energy: -587.974 where: short stacking energy: -271.161 Base-Backbone interact. energy: -1.488 local terms energy: -296.109081 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -977.939695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.939695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.739695 (E_RNA) where: Base-Base interactions energy: -600.231 where: short stacking energy: -276.536 Base-Backbone interact. energy: -1.020 local terms energy: -270.488749 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -86.548 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -940.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.007777 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -270.414 Base-Backbone interact. energy: -1.263 local terms energy: -277.461366 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -78.310 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -842.377434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.377434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.377434 (E_RNA) where: Base-Base interactions energy: -487.778 where: short stacking energy: -222.061 Base-Backbone interact. energy: -1.109 local terms energy: -245.490209 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -60.150 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -755.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.348193 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -183.588 Base-Backbone interact. energy: -2.440 local terms energy: -231.173282 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -44.149 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -702.985231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.985231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785231 (E_RNA) where: Base-Base interactions energy: -376.216 where: short stacking energy: -170.567 Base-Backbone interact. energy: -1.195 local terms energy: -219.373921 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -39.626 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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -735.612319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.612319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.412319 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -188.557 Base-Backbone interact. energy: -0.553 local terms energy: -220.601703 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -52.713 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -664.062779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.062779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462779 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -161.585 Base-Backbone interact. energy: 1.408 local terms energy: -184.720074 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -655.012962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.012962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012962 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -157.154 Base-Backbone interact. energy: 1.857 local terms energy: -195.948367 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1011.561859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.561859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.561859 (E_RNA) where: Base-Base interactions energy: -616.667 where: short stacking energy: -284.389 Base-Backbone interact. energy: -1.038 local terms energy: -285.857074 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1002.040026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.040026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.840026 (E_RNA) where: Base-Base interactions energy: -620.596 where: short stacking energy: -297.406 Base-Backbone interact. energy: -0.177 local terms energy: -275.066920 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -86.828 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1005.929947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.929947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.729947 (E_RNA) where: Base-Base interactions energy: -605.959 where: short stacking energy: -287.603 Base-Backbone interact. energy: -0.039 local terms energy: -293.732004 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -87.610 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -929.477773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.477773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.277773 (E_RNA) where: Base-Base interactions energy: -548.055 where: short stacking energy: -259.028 Base-Backbone interact. energy: -0.647 local terms energy: -274.575736 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -857.367681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.367681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.967681 (E_RNA) where: Base-Base interactions energy: -493.080 where: short stacking energy: -238.629 Base-Backbone interact. energy: -0.713 local terms energy: -259.175083 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -71.572 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: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -778.470467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.470467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.270467 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -193.573 Base-Backbone interact. energy: -0.396 local terms energy: -240.944606 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -51.855 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -734.785124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.785124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.785124 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -169.142 Base-Backbone interact. energy: -3.003 local terms energy: -229.410143 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -43.980 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -699.202356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.202356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802356 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.939 local terms energy: -201.075533 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -28.320 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: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -634.896386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.896386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096386 (E_RNA) where: Base-Base interactions energy: -339.387 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.439 local terms energy: -194.271033 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -26.947 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -649.446978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.446978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246978 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -154.547 Base-Backbone interact. energy: 0.784 local terms energy: -190.358301 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -35.248 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1013.138584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.138584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.138584 (E_RNA) where: Base-Base interactions energy: -607.610 where: short stacking energy: -279.425 Base-Backbone interact. energy: -1.967 local terms energy: -295.561677 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -81.754 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1003.624419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.624419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.624419 (E_RNA) where: Base-Base interactions energy: -614.194 where: short stacking energy: -283.384 Base-Backbone interact. energy: 1.521 local terms energy: -282.951151 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -981.649036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.649036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.649036 (E_RNA) where: Base-Base interactions energy: -580.274 where: short stacking energy: -276.105 Base-Backbone interact. energy: -1.384 local terms energy: -291.991423 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -84.163 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -934.691721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.691721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.491721 (E_RNA) where: Base-Base interactions energy: -538.025 where: short stacking energy: -255.082 Base-Backbone interact. energy: 0.294 local terms energy: -290.760396 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -845.899411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.899411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.899411 (E_RNA) where: Base-Base interactions energy: -494.894 where: short stacking energy: -224.479 Base-Backbone interact. energy: -0.735 local terms energy: -242.270993 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -773.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.603639 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -199.990 Base-Backbone interact. energy: -1.176 local terms energy: -228.613498 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -716.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129576 (E_RNA) where: Base-Base interactions energy: -392.207 where: short stacking energy: -163.913 Base-Backbone interact. energy: -1.556 local terms energy: -218.366085 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -43.799 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -693.712581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712581 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -173.472 Base-Backbone interact. energy: 4.829 local terms energy: -199.813805 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -598.111495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111495 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.816 local terms energy: -173.753886 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -17.277 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -630.083316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.083316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283316 (E_RNA) where: Base-Base interactions energy: -346.636 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.996 local terms energy: -181.651366 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -22.661 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -994.908124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.908124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.908124 (E_RNA) where: Base-Base interactions energy: -606.168 where: short stacking energy: -276.420 Base-Backbone interact. energy: 3.959 local terms energy: -284.699128 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -991.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.886561 (E_RNA) where: Base-Base interactions energy: -599.874 where: short stacking energy: -279.009 Base-Backbone interact. energy: -0.828 local terms energy: -283.184684 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -986.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.163504 (E_RNA) where: Base-Base interactions energy: -590.136 where: short stacking energy: -272.270 Base-Backbone interact. energy: -2.452 local terms energy: -285.575295 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -80.740 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -934.270338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.270338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.870338 (E_RNA) where: Base-Base interactions energy: -563.827 where: short stacking energy: -256.212 Base-Backbone interact. energy: -0.975 local terms energy: -265.068165 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -77.424 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -890.568977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.568977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.568977 (E_RNA) where: Base-Base interactions energy: -529.510 where: short stacking energy: -239.175 Base-Backbone interact. energy: -2.338 local terms energy: -250.720593 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -70.449 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -792.755904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.755904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.355904 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -205.122 Base-Backbone interact. energy: 0.568 local terms energy: -242.197674 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -49.042 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -719.343396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.343396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.143396 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -169.050 Base-Backbone interact. energy: -2.106 local terms energy: -217.319210 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -29.176 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -645.861466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.861466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061466 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -153.288 Base-Backbone interact. energy: 0.085 local terms energy: -184.117441 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -26.222 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: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -659.941326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.941326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.741326 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -159.785 Base-Backbone interact. energy: 5.312 local terms energy: -178.364708 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -34.571 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: 411 Temperature: 1.350000 Total energy: -610.686369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086369 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.978 local terms energy: -159.551894 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1017.223734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.223734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.223734 (E_RNA) where: Base-Base interactions energy: -599.920 where: short stacking energy: -284.930 Base-Backbone interact. energy: -0.702 local terms energy: -308.602213 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -85.999 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -982.743920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.743920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.543920 (E_RNA) where: Base-Base interactions energy: -582.060 where: short stacking energy: -273.512 Base-Backbone interact. energy: 0.738 local terms energy: -295.222336 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -82.980 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -971.950710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.950710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.950710 (E_RNA) where: Base-Base interactions energy: -584.698 where: short stacking energy: -265.927 Base-Backbone interact. energy: -0.711 local terms energy: -278.542085 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -896.086214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.086214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.086214 (E_RNA) where: Base-Base interactions energy: -523.318 where: short stacking energy: -248.329 Base-Backbone interact. energy: -0.693 local terms energy: -264.075592 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -65.406 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -829.110763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.110763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.910763 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -221.594 Base-Backbone interact. energy: -1.303 local terms energy: -254.225631 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -838.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.116940 (E_RNA) where: Base-Base interactions energy: -501.077 where: short stacking energy: -206.533 Base-Backbone interact. energy: -0.775 local terms energy: -228.264999 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -60.248 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -721.991346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.991346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791346 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.507 local terms energy: -213.570324 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -40.929 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -634.214329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.214329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.214329 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.583 local terms energy: -181.124428 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -652.540316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.540316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540316 (E_RNA) where: Base-Base interactions energy: -352.365 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.261 local terms energy: -191.914399 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -645.491714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.491714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291714 (E_RNA) where: Base-Base interactions energy: -356.307 where: short stacking energy: -143.586 Base-Backbone interact. energy: 3.561 local terms energy: -186.545636 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -30.435 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1007.973026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.973026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.973026 (E_RNA) where: Base-Base interactions energy: -606.262 where: short stacking energy: -287.002 Base-Backbone interact. energy: -0.021 local terms energy: -293.690065 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -84.342 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -991.554038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.554038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.554038 (E_RNA) where: Base-Base interactions energy: -593.847 where: short stacking energy: -287.155 Base-Backbone interact. energy: 0.794 local terms energy: -290.501094 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -89.475 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -987.014126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.014126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.014126 (E_RNA) where: Base-Base interactions energy: -586.888 where: short stacking energy: -274.668 Base-Backbone interact. energy: -0.008 local terms energy: -292.118038 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -84.727 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -905.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.562200 (E_RNA) where: Base-Base interactions energy: -532.474 where: short stacking energy: -252.889 Base-Backbone interact. energy: -0.920 local terms energy: -266.168229 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -810.934323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.934323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.934323 (E_RNA) where: Base-Base interactions energy: -452.958 where: short stacking energy: -216.154 Base-Backbone interact. energy: -1.473 local terms energy: -248.503059 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -792.228572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.228572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.228572 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -207.519 Base-Backbone interact. energy: -1.140 local terms energy: -243.615917 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -55.278 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -717.372606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.372606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.172606 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -178.011 Base-Backbone interact. energy: -1.185 local terms energy: -217.571255 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -41.646 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -672.423650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.423650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223650 (E_RNA) where: Base-Base interactions energy: -370.859 where: short stacking energy: -164.174 Base-Backbone interact. energy: 0.801 local terms energy: -196.166083 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -40.414 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -630.021931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.021931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021931 (E_RNA) where: Base-Base interactions energy: -331.691 where: short stacking energy: -145.265 Base-Backbone interact. energy: 0.340 local terms energy: -190.671162 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -636.285258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.285258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285258 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -148.785 Base-Backbone interact. energy: -2.270 local terms energy: -166.956379 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1014.844021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.844021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.844021 (E_RNA) where: Base-Base interactions energy: -606.502 where: short stacking energy: -293.674 Base-Backbone interact. energy: -0.769 local terms energy: -299.573545 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -990.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.808035 (E_RNA) where: Base-Base interactions energy: -590.691 where: short stacking energy: -277.349 Base-Backbone interact. energy: -0.936 local terms energy: -291.181630 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -81.795 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -973.178852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.178852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.978852 (E_RNA) where: Base-Base interactions energy: -587.966 where: short stacking energy: -271.858 Base-Backbone interact. energy: -2.357 local terms energy: -276.656018 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -79.399 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -928.434722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.434722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.234722 (E_RNA) where: Base-Base interactions energy: -543.347 where: short stacking energy: -267.525 Base-Backbone interact. energy: 0.918 local terms energy: -279.805864 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -80.731 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -811.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.011253 (E_RNA) where: Base-Base interactions energy: -465.972 where: short stacking energy: -217.922 Base-Backbone interact. energy: -2.006 local terms energy: -235.033553 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -57.473 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -786.547434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.547434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.347434 (E_RNA) where: Base-Base interactions energy: -450.026 where: short stacking energy: -191.534 Base-Backbone interact. energy: -0.103 local terms energy: -230.218834 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -48.613 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -746.753042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.753042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.553042 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -196.697 Base-Backbone interact. energy: -0.742 local terms energy: -222.737277 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -46.950 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -662.831882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.831882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431882 (E_RNA) where: Base-Base interactions energy: -353.412 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.013 local terms energy: -205.007134 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -25.579 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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -634.208192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.208192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.008192 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -149.760 Base-Backbone interact. energy: -1.140 local terms energy: -180.665523 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -30.827 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -628.109870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509870 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -142.815 Base-Backbone interact. energy: -1.014 local terms energy: -187.811696 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1016.192231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.192231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.192231 (E_RNA) where: Base-Base interactions energy: -605.876 where: short stacking energy: -288.949 Base-Backbone interact. energy: -0.500 local terms energy: -301.816618 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -88.848 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -994.447796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.447796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.447796 (E_RNA) where: Base-Base interactions energy: -601.103 where: short stacking energy: -275.072 Base-Backbone interact. energy: -0.584 local terms energy: -284.760635 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -988.265651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.265651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.865651 (E_RNA) where: Base-Base interactions energy: -583.601 where: short stacking energy: -275.487 Base-Backbone interact. energy: -0.685 local terms energy: -299.579881 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -957.163991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.163991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.763991 (E_RNA) where: Base-Base interactions energy: -564.454 where: short stacking energy: -264.506 Base-Backbone interact. energy: 0.429 local terms energy: -288.739313 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -80.744 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -828.311083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.311083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.111083 (E_RNA) where: Base-Base interactions energy: -460.873 where: short stacking energy: -220.142 Base-Backbone interact. energy: -0.856 local terms energy: -260.382132 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -765.952339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.952339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.752339 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -199.548 Base-Backbone interact. energy: 1.914 local terms energy: -225.858737 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -44.366 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -752.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.214705 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -199.163 Base-Backbone interact. energy: 0.254 local terms energy: -229.272186 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -48.226 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -662.786139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.786139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586139 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -146.465 Base-Backbone interact. energy: 7.181 local terms energy: -179.456691 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -18.327 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -700.775869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.775869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575869 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.546 local terms energy: -220.143495 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -45.383 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -618.276130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.276130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076130 (E_RNA) where: Base-Base interactions energy: -322.233 where: short stacking energy: -132.796 Base-Backbone interact. energy: -2.047 local terms energy: -187.796889 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -22.281 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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1007.934456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.934456 (E_RNA) where: Base-Base interactions energy: -603.092 where: short stacking energy: -280.136 Base-Backbone interact. energy: -1.440 local terms energy: -295.402661 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -988.120121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.120121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.920121 (E_RNA) where: Base-Base interactions energy: -577.753 where: short stacking energy: -286.540 Base-Backbone interact. energy: -0.469 local terms energy: -303.697510 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -976.971810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.971810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.771810 (E_RNA) where: Base-Base interactions energy: -587.655 where: short stacking energy: -280.106 Base-Backbone interact. energy: -0.474 local terms energy: -282.642341 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -83.186 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -955.270052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.270052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.270052 (E_RNA) where: Base-Base interactions energy: -578.744 where: short stacking energy: -268.717 Base-Backbone interact. energy: -0.424 local terms energy: -268.101986 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -80.657 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -797.129246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.129246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.929246 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -205.320 Base-Backbone interact. energy: -0.299 local terms energy: -246.823916 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -726.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.523642 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -189.711 Base-Backbone interact. energy: 7.168 local terms energy: -197.384363 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -38.650 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -765.619423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.619423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.419423 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -201.396 Base-Backbone interact. energy: -2.653 local terms energy: -233.232648 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -63.477 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -664.565766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.565766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165766 (E_RNA) where: Base-Base interactions energy: -364.857 where: short stacking energy: -154.474 Base-Backbone interact. energy: 3.958 local terms energy: -199.266477 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -36.210 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -657.291592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.291592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691592 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.579 local terms energy: -196.026457 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -595.755600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.555600 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -141.973 Base-Backbone interact. energy: 1.184 local terms energy: -169.447536 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -13.950 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -998.929174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.929174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.729174 (E_RNA) where: Base-Base interactions energy: -592.340 where: short stacking energy: -268.049 Base-Backbone interact. energy: -0.337 local terms energy: -300.051683 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -983.707293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.707293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.507293 (E_RNA) where: Base-Base interactions energy: -589.316 where: short stacking energy: -272.918 Base-Backbone interact. energy: -0.607 local terms energy: -287.583433 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -83.130 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -958.632648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.632648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.432648 (E_RNA) where: Base-Base interactions energy: -561.583 where: short stacking energy: -267.150 Base-Backbone interact. energy: -1.436 local terms energy: -289.413966 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -84.411 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: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -939.661594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.661594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.661594 (E_RNA) where: Base-Base interactions energy: -554.358 where: short stacking energy: -247.437 Base-Backbone interact. energy: -0.755 local terms energy: -276.548134 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -77.795 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: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -802.924328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.924328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.724328 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -222.924 Base-Backbone interact. energy: -0.481 local terms energy: -248.555682 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -59.598 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -776.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.362384 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -192.994 Base-Backbone interact. energy: -0.595 local terms energy: -237.193893 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -49.883 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -686.195515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.195515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995515 (E_RNA) where: Base-Base interactions energy: -367.007 where: short stacking energy: -150.537 Base-Backbone interact. energy: -2.629 local terms energy: -210.359178 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -34.302 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -670.100328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.100328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100328 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -168.742 Base-Backbone interact. energy: 2.141 local terms energy: -204.578396 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -649.507063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.507063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907063 (E_RNA) where: Base-Base interactions energy: -350.931 where: short stacking energy: -155.954 Base-Backbone interact. energy: -2.141 local terms energy: -193.834964 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -617.300450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.300450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.500450 (E_RNA) where: Base-Base interactions energy: -336.873 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.911 local terms energy: -178.716364 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -27.148 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1018.668423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.668423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.268423 (E_RNA) where: Base-Base interactions energy: -610.375 where: short stacking energy: -288.631 Base-Backbone interact. energy: -1.118 local terms energy: -302.775450 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -986.287578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.287578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.087578 (E_RNA) where: Base-Base interactions energy: -591.297 where: short stacking energy: -277.645 Base-Backbone interact. energy: -0.640 local terms energy: -288.150787 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -957.143627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.143627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.143627 (E_RNA) where: Base-Base interactions energy: -557.292 where: short stacking energy: -266.407 Base-Backbone interact. energy: -1.063 local terms energy: -290.788899 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -966.942999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.942999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.942999 (E_RNA) where: Base-Base interactions energy: -583.418 where: short stacking energy: -280.720 Base-Backbone interact. energy: -0.582 local terms energy: -274.942255 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -82.319 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -795.367991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.367991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.167991 (E_RNA) where: Base-Base interactions energy: -462.250 where: short stacking energy: -222.836 Base-Backbone interact. energy: 1.101 local terms energy: -228.018755 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -802.458023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.458023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.858023 (E_RNA) where: Base-Base interactions energy: -456.419 where: short stacking energy: -205.230 Base-Backbone interact. energy: -0.958 local terms energy: -242.481247 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -740.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.192517 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -185.400 Base-Backbone interact. energy: -1.253 local terms energy: -214.033728 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -36.407 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -697.527115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.527115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527115 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -178.417 Base-Backbone interact. energy: -1.761 local terms energy: -212.373514 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -653.006899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.006899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606899 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -165.122 Base-Backbone interact. energy: -1.807 local terms energy: -177.254386 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -627.721523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921523 (E_RNA) where: Base-Base interactions energy: -340.663 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.650 local terms energy: -185.609181 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -26.447 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -997.869419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.869419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.669419 (E_RNA) where: Base-Base interactions energy: -607.735 where: short stacking energy: -274.184 Base-Backbone interact. energy: -0.335 local terms energy: -283.600105 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -978.186687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.186687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.186687 (E_RNA) where: Base-Base interactions energy: -567.546 where: short stacking energy: -268.604 Base-Backbone interact. energy: 1.560 local terms energy: -304.201119 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -85.622 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -962.204056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.204056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.204056 (E_RNA) where: Base-Base interactions energy: -576.938 where: short stacking energy: -268.550 Base-Backbone interact. energy: -0.517 local terms energy: -276.748634 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -915.544140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.544140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.344140 (E_RNA) where: Base-Base interactions energy: -546.288 where: short stacking energy: -232.202 Base-Backbone interact. energy: -0.926 local terms energy: -262.129773 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -798.423482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.423482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.023482 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -236.008 Base-Backbone interact. energy: 0.894 local terms energy: -247.788104 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -64.528 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -772.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.969199 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -200.401 Base-Backbone interact. energy: -0.492 local terms energy: -246.777598 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -736.220280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.220280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.220280 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -190.537 Base-Backbone interact. energy: -1.911 local terms energy: -201.476636 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -43.809 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -673.815104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.815104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415104 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -147.321 Base-Backbone interact. energy: 0.059 local terms energy: -217.052405 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -33.557 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -667.644573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.644573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444573 (E_RNA) where: Base-Base interactions energy: -357.266 where: short stacking energy: -167.676 Base-Backbone interact. energy: 3.236 local terms energy: -207.414871 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -34.913 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: 419 Temperature: 1.350000 Total energy: -633.516529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.516529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.916529 (E_RNA) where: Base-Base interactions energy: -340.076 where: short stacking energy: -136.793 Base-Backbone interact. energy: 1.622 local terms energy: -192.462934 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1012.660225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.660225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.660225 (E_RNA) where: Base-Base interactions energy: -611.671 where: short stacking energy: -296.913 Base-Backbone interact. energy: -0.349 local terms energy: -292.640143 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -954.989053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.989053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.989053 (E_RNA) where: Base-Base interactions energy: -564.057 where: short stacking energy: -260.742 Base-Backbone interact. energy: -1.346 local terms energy: -281.585689 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -974.706325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.706325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.306325 (E_RNA) where: Base-Base interactions energy: -567.857 where: short stacking energy: -271.985 Base-Backbone interact. energy: -1.876 local terms energy: -300.573388 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -902.356479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.356479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.556479 (E_RNA) where: Base-Base interactions energy: -523.204 where: short stacking energy: -249.230 Base-Backbone interact. energy: -0.418 local terms energy: -277.935089 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -79.415 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -800.220634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.220634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.220634 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -204.894 Base-Backbone interact. energy: 0.738 local terms energy: -257.819381 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -55.588 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -766.254207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.254207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.054207 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -194.048 Base-Backbone interact. energy: -0.827 local terms energy: -236.790539 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -714.273928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.273928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273928 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -189.911 Base-Backbone interact. energy: -0.547 local terms energy: -210.118142 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.803 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -675.351859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.351859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151859 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -150.397 Base-Backbone interact. energy: 1.036 local terms energy: -201.983846 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -33.414 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -641.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670614 (E_RNA) where: Base-Base interactions energy: -355.416 where: short stacking energy: -150.189 Base-Backbone interact. energy: -1.561 local terms energy: -178.694345 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -23.055 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: 420 Temperature: 1.350000 Total energy: -641.026992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.026992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.026992 (E_RNA) where: Base-Base interactions energy: -332.659 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.491 local terms energy: -199.876977 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1018.233008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.233008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.233008 (E_RNA) where: Base-Base interactions energy: -617.599 where: short stacking energy: -288.336 Base-Backbone interact. energy: -1.437 local terms energy: -291.196715 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -980.866029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.866029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.666029 (E_RNA) where: Base-Base interactions energy: -590.378 where: short stacking energy: -270.525 Base-Backbone interact. energy: -1.352 local terms energy: -282.936005 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -931.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.119416 (E_RNA) where: Base-Base interactions energy: -549.188 where: short stacking energy: -272.986 Base-Backbone interact. energy: -2.030 local terms energy: -271.901302 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -922.901649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.901649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.501649 (E_RNA) where: Base-Base interactions energy: -546.222 where: short stacking energy: -248.400 Base-Backbone interact. energy: 0.314 local terms energy: -272.594268 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -78.038 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -780.485247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.485247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.285247 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -204.870 Base-Backbone interact. energy: -0.032 local terms energy: -249.440725 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -821.019587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.019587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.419587 (E_RNA) where: Base-Base interactions energy: -475.088 where: short stacking energy: -211.626 Base-Backbone interact. energy: -0.113 local terms energy: -243.219013 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -731.564035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.164035 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -174.388 Base-Backbone interact. energy: -1.611 local terms energy: -229.689272 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -42.499 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -687.508841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.508841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308841 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.882 local terms energy: -203.372959 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -35.172 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -628.484665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.484665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484665 (E_RNA) where: Base-Base interactions energy: -336.187 where: short stacking energy: -125.965 Base-Backbone interact. energy: 0.367 local terms energy: -184.664276 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -16.672 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: 421 Temperature: 1.350000 Total energy: -606.519479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519479 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.284 local terms energy: -160.380431 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1007.754747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.754747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.754747 (E_RNA) where: Base-Base interactions energy: -594.579 where: short stacking energy: -290.850 Base-Backbone interact. energy: -1.786 local terms energy: -303.389542 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -86.391 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -983.821872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.821872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.421872 (E_RNA) where: Base-Base interactions energy: -582.256 where: short stacking energy: -263.273 Base-Backbone interact. energy: -1.381 local terms energy: -295.784561 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -81.754 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -944.539351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.539351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.539351 (E_RNA) where: Base-Base interactions energy: -561.663 where: short stacking energy: -260.394 Base-Backbone interact. energy: -2.259 local terms energy: -272.617541 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -922.032819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.032819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.832819 (E_RNA) where: Base-Base interactions energy: -535.270 where: short stacking energy: -260.497 Base-Backbone interact. energy: -1.040 local terms energy: -279.523484 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -819.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.884412 (E_RNA) where: Base-Base interactions energy: -462.213 where: short stacking energy: -218.879 Base-Backbone interact. energy: -0.714 local terms energy: -248.957214 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -786.081057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.081057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.081057 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -210.575 Base-Backbone interact. energy: -0.966 local terms energy: -244.774498 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -57.366 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -746.473361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.473361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.073361 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -163.007 Base-Backbone interact. energy: -1.281 local terms energy: -224.928925 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -41.681 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -706.277318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.277318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277318 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -178.725 Base-Backbone interact. energy: 0.937 local terms energy: -211.423557 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -690.341426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.341426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941426 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -168.263 Base-Backbone interact. energy: 2.144 local terms energy: -173.493255 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -31.237 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -613.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.716735 (E_RNA) where: Base-Base interactions energy: -323.669 where: short stacking energy: -134.582 Base-Backbone interact. energy: 4.171 local terms energy: -186.219310 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1014.692493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.692493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.692493 (E_RNA) where: Base-Base interactions energy: -601.680 where: short stacking energy: -288.843 Base-Backbone interact. energy: -0.716 local terms energy: -304.296885 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -84.655 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -984.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.090969 (E_RNA) where: Base-Base interactions energy: -586.769 where: short stacking energy: -268.461 Base-Backbone interact. energy: -0.589 local terms energy: -288.732951 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -963.157722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.157722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.957722 (E_RNA) where: Base-Base interactions energy: -553.619 where: short stacking energy: -269.789 Base-Backbone interact. energy: -0.786 local terms energy: -302.552867 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -925.264453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.264453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.064453 (E_RNA) where: Base-Base interactions energy: -541.511 where: short stacking energy: -257.061 Base-Backbone interact. energy: -0.372 local terms energy: -277.181661 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -805.089545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.089545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.889545 (E_RNA) where: Base-Base interactions energy: -463.897 where: short stacking energy: -217.087 Base-Backbone interact. energy: -0.804 local terms energy: -234.188284 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -790.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.178250 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -215.564 Base-Backbone interact. energy: 2.318 local terms energy: -235.950099 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -726.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.761144 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -196.015 Base-Backbone interact. energy: -1.747 local terms energy: -216.913456 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -48.099 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -659.508332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.508332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108332 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -147.065 Base-Backbone interact. energy: -1.910 local terms energy: -199.186845 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -657.029555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.029555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829555 (E_RNA) where: Base-Base interactions energy: -361.041 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.587 local terms energy: -189.201772 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -22.080 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -612.235798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.235798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.835798 (E_RNA) where: Base-Base interactions energy: -330.846 where: short stacking energy: -136.572 Base-Backbone interact. energy: 1.172 local terms energy: -178.162266 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -993.310673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.310673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.110673 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -278.322 Base-Backbone interact. energy: -0.970 local terms energy: -292.597014 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -997.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.512854 (E_RNA) where: Base-Base interactions energy: -592.213 where: short stacking energy: -279.791 Base-Backbone interact. energy: -0.752 local terms energy: -298.548154 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -969.783084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.783084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.783084 (E_RNA) where: Base-Base interactions energy: -581.267 where: short stacking energy: -286.761 Base-Backbone interact. energy: -1.040 local terms energy: -279.476246 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -83.676 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -929.270810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.270810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.270810 (E_RNA) where: Base-Base interactions energy: -545.910 where: short stacking energy: -255.287 Base-Backbone interact. energy: -1.067 local terms energy: -274.293010 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -74.093 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -780.178405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.178405 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -215.442 Base-Backbone interact. energy: 2.086 local terms energy: -234.156132 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -50.220 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -732.042724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.042724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.642724 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -197.775 Base-Backbone interact. energy: 3.553 local terms energy: -222.748112 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -41.759 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: 424 Temperature: 1.200000 Total energy: -686.201090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.201090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801090 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.307 local terms energy: -202.091033 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -28.651 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: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -673.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487891 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -168.247 Base-Backbone interact. energy: 1.161 local terms energy: -194.553659 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -36.722 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -657.881039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.881039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681039 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -143.214 Base-Backbone interact. energy: 3.992 local terms energy: -200.248994 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -33.098 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -631.597497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.597497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.197497 (E_RNA) where: Base-Base interactions energy: -334.639 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.035 local terms energy: -192.523779 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1011.675258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.675258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.675258 (E_RNA) where: Base-Base interactions energy: -591.948 where: short stacking energy: -266.722 Base-Backbone interact. energy: -0.386 local terms energy: -311.341784 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -84.368 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -990.467626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.467626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.467626 (E_RNA) where: Base-Base interactions energy: -601.755 where: short stacking energy: -272.291 Base-Backbone interact. energy: -0.724 local terms energy: -279.987903 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -980.180200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.180200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.180200 (E_RNA) where: Base-Base interactions energy: -583.620 where: short stacking energy: -269.873 Base-Backbone interact. energy: 3.205 local terms energy: -291.765071 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -921.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.315514 (E_RNA) where: Base-Base interactions energy: -532.576 where: short stacking energy: -246.108 Base-Backbone interact. energy: -0.946 local terms energy: -279.793865 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -79.172 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -804.667225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.667225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.467225 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -218.347 Base-Backbone interact. energy: -0.456 local terms energy: -250.773183 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -749.090995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.090995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.490995 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -204.071 Base-Backbone interact. energy: 1.639 local terms energy: -234.669179 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -675.885919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.885919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.485919 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -148.016 Base-Backbone interact. energy: 2.964 local terms energy: -218.339742 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -32.352 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -665.218034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.218034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.818034 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -152.082 Base-Backbone interact. energy: -1.194 local terms energy: -202.968327 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -26.626 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -654.744316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.744316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.344316 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -153.709 Base-Backbone interact. energy: -1.580 local terms energy: -193.795628 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -25.221 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -613.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.565183 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -142.708 Base-Backbone interact. energy: -1.247 local terms energy: -171.602859 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1003.994160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.994160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.994160 (E_RNA) where: Base-Base interactions energy: -599.087 where: short stacking energy: -291.255 Base-Backbone interact. energy: 0.931 local terms energy: -297.837662 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -83.809 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -971.806245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.806245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.406245 (E_RNA) where: Base-Base interactions energy: -580.374 where: short stacking energy: -267.461 Base-Backbone interact. energy: -0.512 local terms energy: -286.520559 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -976.650403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.650403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.450403 (E_RNA) where: Base-Base interactions energy: -565.086 where: short stacking energy: -262.749 Base-Backbone interact. energy: -0.556 local terms energy: -304.808041 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -85.359 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -932.322214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.322214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.122214 (E_RNA) where: Base-Base interactions energy: -550.375 where: short stacking energy: -272.415 Base-Backbone interact. energy: 2.423 local terms energy: -278.170435 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -775.046114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.046114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.646114 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -202.339 Base-Backbone interact. energy: -1.008 local terms energy: -228.343595 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.430 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -800.639485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.639485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.639485 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -206.592 Base-Backbone interact. energy: 0.257 local terms energy: -238.448030 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -56.705 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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -718.122294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.122294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.522294 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -169.009 Base-Backbone interact. energy: -1.146 local terms energy: -240.070054 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -660.371609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.371609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771609 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -152.989 Base-Backbone interact. energy: 1.709 local terms energy: -200.755926 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -18.849 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -648.745100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.745100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745100 (E_RNA) where: Base-Base interactions energy: -331.225 where: short stacking energy: -148.651 Base-Backbone interact. energy: 0.825 local terms energy: -210.345289 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -627.441596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.441596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.241596 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -150.302 Base-Backbone interact. energy: 1.060 local terms energy: -173.685993 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -21.978 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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1010.140730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.140730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.140730 (E_RNA) where: Base-Base interactions energy: -598.688 where: short stacking energy: -286.217 Base-Backbone interact. energy: -0.655 local terms energy: -302.797944 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -980.783563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.783563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.383563 (E_RNA) where: Base-Base interactions energy: -585.410 where: short stacking energy: -270.862 Base-Backbone interact. energy: -0.011 local terms energy: -290.962194 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -970.097724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.097724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.097724 (E_RNA) where: Base-Base interactions energy: -598.122 where: short stacking energy: -263.608 Base-Backbone interact. energy: -0.359 local terms energy: -263.616492 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -942.070777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.070777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.070777 (E_RNA) where: Base-Base interactions energy: -544.617 where: short stacking energy: -263.745 Base-Backbone interact. energy: -0.824 local terms energy: -288.630267 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -80.318 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -775.643800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.643800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.443800 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -213.839 Base-Backbone interact. energy: -0.227 local terms energy: -243.682610 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -840.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.668156 (E_RNA) where: Base-Base interactions energy: -472.426 where: short stacking energy: -221.823 Base-Backbone interact. energy: 1.319 local terms energy: -261.561064 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -71.896 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -714.634746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.634746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.434746 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -169.790 Base-Backbone interact. energy: -3.567 local terms energy: -205.924379 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -36.227 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -642.345988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.345988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.345988 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -140.989 Base-Backbone interact. energy: -2.893 local terms energy: -179.496212 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -650.574931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.574931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.174931 (E_RNA) where: Base-Base interactions energy: -352.019 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.444 local terms energy: -193.711699 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -20.635 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -640.164533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.164533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964533 (E_RNA) where: Base-Base interactions energy: -356.551 where: short stacking energy: -144.213 Base-Backbone interact. energy: 0.337 local terms energy: -177.751042 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -20.408 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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1014.239320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.239320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.239320 (E_RNA) where: Base-Base interactions energy: -614.674 where: short stacking energy: -297.850 Base-Backbone interact. energy: -0.889 local terms energy: -290.676488 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -976.528587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.528587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.328587 (E_RNA) where: Base-Base interactions energy: -584.511 where: short stacking energy: -253.917 Base-Backbone interact. energy: -0.266 local terms energy: -285.551831 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -976.110045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.110045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.110045 (E_RNA) where: Base-Base interactions energy: -590.390 where: short stacking energy: -274.180 Base-Backbone interact. energy: -0.447 local terms energy: -277.273141 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -939.727675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.727675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.127675 (E_RNA) where: Base-Base interactions energy: -547.840 where: short stacking energy: -253.810 Base-Backbone interact. energy: 2.797 local terms energy: -292.083758 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -77.233 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -846.087733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.087733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.887733 (E_RNA) where: Base-Base interactions energy: -495.820 where: short stacking energy: -230.992 Base-Backbone interact. energy: -0.413 local terms energy: -243.654429 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -762.438757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.438757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.238757 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -194.672 Base-Backbone interact. energy: 0.077 local terms energy: -242.572811 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -53.717 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -685.577278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.577278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577278 (E_RNA) where: Base-Base interactions energy: -372.379 where: short stacking energy: -161.793 Base-Backbone interact. energy: 0.414 local terms energy: -205.611699 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -32.961 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -668.469376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.469376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469376 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.876 local terms energy: -209.219253 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -648.763311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.763311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763311 (E_RNA) where: Base-Base interactions energy: -358.066 where: short stacking energy: -154.152 Base-Backbone interact. energy: -2.345 local terms energy: -180.352500 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -33.179 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -646.612872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.612872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412872 (E_RNA) where: Base-Base interactions energy: -345.325 where: short stacking energy: -148.101 Base-Backbone interact. energy: 0.513 local terms energy: -195.601406 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -26.706 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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1012.464219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.464219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.464219 (E_RNA) where: Base-Base interactions energy: -601.321 where: short stacking energy: -279.992 Base-Backbone interact. energy: -2.652 local terms energy: -300.490781 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -88.149 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -959.704372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.704372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.504372 (E_RNA) where: Base-Base interactions energy: -582.736 where: short stacking energy: -275.098 Base-Backbone interact. energy: 0.163 local terms energy: -270.931368 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -87.100 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -971.065227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.065227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.065227 (E_RNA) where: Base-Base interactions energy: -568.276 where: short stacking energy: -260.513 Base-Backbone interact. energy: -1.210 local terms energy: -293.578837 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -941.799822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.799822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.799822 (E_RNA) where: Base-Base interactions energy: -557.956 where: short stacking energy: -267.810 Base-Backbone interact. energy: -1.799 local terms energy: -274.044576 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -859.194514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.194514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.594514 (E_RNA) where: Base-Base interactions energy: -483.721 where: short stacking energy: -249.460 Base-Backbone interact. energy: -0.748 local terms energy: -272.124790 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -67.864 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -720.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130574 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -182.451 Base-Backbone interact. energy: -1.091 local terms energy: -225.503413 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -704.888696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.888696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888696 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -192.950 Base-Backbone interact. energy: -1.446 local terms energy: -217.221438 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -55.759 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -665.478101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.478101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078101 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.019 local terms energy: -206.290877 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -28.606 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -650.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937894 (E_RNA) where: Base-Base interactions energy: -340.741 where: short stacking energy: -149.236 Base-Backbone interact. energy: 0.619 local terms energy: -202.815866 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -36.107 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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -641.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701801 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.669 local terms energy: -188.062924 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1007.631623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.631623 (E_RNA) where: Base-Base interactions energy: -599.142 where: short stacking energy: -279.952 Base-Backbone interact. energy: -0.096 local terms energy: -300.392803 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -85.858 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -974.634343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.634343 (E_RNA) where: Base-Base interactions energy: -575.152 where: short stacking energy: -263.923 Base-Backbone interact. energy: 2.299 local terms energy: -293.781695 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -76.592 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -979.606441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.606441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.406441 (E_RNA) where: Base-Base interactions energy: -576.888 where: short stacking energy: -284.443 Base-Backbone interact. energy: 2.303 local terms energy: -298.820821 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -87.577 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -963.539848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.539848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.539848 (E_RNA) where: Base-Base interactions energy: -580.701 where: short stacking energy: -267.201 Base-Backbone interact. energy: 0.145 local terms energy: -274.984261 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -77.049 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -813.708175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.708175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.708175 (E_RNA) where: Base-Base interactions energy: -457.197 where: short stacking energy: -212.967 Base-Backbone interact. energy: -0.766 local terms energy: -247.745430 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -56.662 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -711.053702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.053702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853702 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.780 local terms energy: -209.796774 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -677.827676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.827676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627676 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -170.258 Base-Backbone interact. energy: 1.623 local terms energy: -201.792167 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -23.684 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -710.533368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533368 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -184.282 Base-Backbone interact. energy: -0.764 local terms energy: -205.481852 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -630.302253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.302253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502253 (E_RNA) where: Base-Base interactions energy: -333.148 where: short stacking energy: -131.597 Base-Backbone interact. energy: 0.386 local terms energy: -196.740260 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -17.119 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: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -639.730600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.730600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130600 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -150.860 Base-Backbone interact. energy: 0.316 local terms energy: -192.517763 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1011.822204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.822204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.622204 (E_RNA) where: Base-Base interactions energy: -606.585 where: short stacking energy: -279.277 Base-Backbone interact. energy: 0.875 local terms energy: -299.912246 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -83.470 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -991.229036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.229036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.229036 (E_RNA) where: Base-Base interactions energy: -580.923 where: short stacking energy: -280.593 Base-Backbone interact. energy: 0.675 local terms energy: -302.980366 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -938.637028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.637028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.637028 (E_RNA) where: Base-Base interactions energy: -578.572 where: short stacking energy: -256.323 Base-Backbone interact. energy: -1.373 local terms energy: -250.691674 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -957.550279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.550279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.350279 (E_RNA) where: Base-Base interactions energy: -574.814 where: short stacking energy: -272.222 Base-Backbone interact. energy: -0.873 local terms energy: -275.662675 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -793.121015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.121015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.121015 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -210.746 Base-Backbone interact. energy: -0.456 local terms energy: -235.620480 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -52.848 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -722.604032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.604032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.604032 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -172.519 Base-Backbone interact. energy: -2.259 local terms energy: -214.096437 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -38.159 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -705.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926500 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -170.870 Base-Backbone interact. energy: 0.786 local terms energy: -210.804734 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -40.820 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: 431 Temperature: 1.250000 Total energy: -714.901620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.901620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901620 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -167.822 Base-Backbone interact. energy: 0.605 local terms energy: -222.721457 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -661.249719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.849719 (E_RNA) where: Base-Base interactions energy: -360.951 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.277 local terms energy: -195.621475 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -27.888 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -658.377912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.377912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977912 (E_RNA) where: Base-Base interactions energy: -348.856 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.894 local terms energy: -204.227369 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -29.837 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1017.421917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.421917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.421917 (E_RNA) where: Base-Base interactions energy: -600.410 where: short stacking energy: -290.140 Base-Backbone interact. energy: -0.501 local terms energy: -308.510857 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -86.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -979.028604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.028604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.628604 (E_RNA) where: Base-Base interactions energy: -574.957 where: short stacking energy: -267.575 Base-Backbone interact. energy: 0.767 local terms energy: -300.437684 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -984.765293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.765293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.765293 (E_RNA) where: Base-Base interactions energy: -596.080 where: short stacking energy: -278.797 Base-Backbone interact. energy: -0.224 local terms energy: -280.461274 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -906.075761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.075761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.875761 (E_RNA) where: Base-Base interactions energy: -538.956 where: short stacking energy: -252.449 Base-Backbone interact. energy: 7.619 local terms energy: -268.538523 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -80.921 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -826.407921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.407921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.207921 (E_RNA) where: Base-Base interactions energy: -472.741 where: short stacking energy: -222.040 Base-Backbone interact. energy: 1.156 local terms energy: -248.623650 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -734.294903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.294903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.094903 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -187.572 Base-Backbone interact. energy: -2.628 local terms energy: -223.226999 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -45.148 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -710.839569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.839569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439569 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -184.735 Base-Backbone interact. energy: 0.668 local terms energy: -220.097283 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -46.165 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -647.872930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.872930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.272930 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -159.663 Base-Backbone interact. energy: -1.413 local terms energy: -183.841186 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -32.800 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -669.141885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.141885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941885 (E_RNA) where: Base-Base interactions energy: -357.379 where: short stacking energy: -158.916 Base-Backbone interact. energy: 0.657 local terms energy: -206.219079 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -646.028076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.028076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028076 (E_RNA) where: Base-Base interactions energy: -338.043 where: short stacking energy: -141.103 Base-Backbone interact. energy: -1.002 local terms energy: -198.983935 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1025.755426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.755426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.555426 (E_RNA) where: Base-Base interactions energy: -619.095 where: short stacking energy: -282.828 Base-Backbone interact. energy: -1.215 local terms energy: -299.245179 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -86.576 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -983.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.701172 (E_RNA) where: Base-Base interactions energy: -588.277 where: short stacking energy: -279.636 Base-Backbone interact. energy: -0.354 local terms energy: -287.070063 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -975.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.189318 (E_RNA) where: Base-Base interactions energy: -565.923 where: short stacking energy: -271.167 Base-Backbone interact. energy: -0.437 local terms energy: -302.830081 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -83.151 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -901.824259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.824259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624259 (E_RNA) where: Base-Base interactions energy: -537.302 where: short stacking energy: -254.455 Base-Backbone interact. energy: 0.390 local terms energy: -258.711815 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -837.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.205777 (E_RNA) where: Base-Base interactions energy: -480.322 where: short stacking energy: -220.109 Base-Backbone interact. energy: 0.790 local terms energy: -251.673587 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -756.351205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.351205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.351205 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -177.893 Base-Backbone interact. energy: -1.543 local terms energy: -221.565267 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -36.665 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -733.063623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.063623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.663623 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -152.284 Base-Backbone interact. energy: -1.496 local terms energy: -222.215817 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -30.159 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -673.636342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.636342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236342 (E_RNA) where: Base-Base interactions energy: -359.818 where: short stacking energy: -155.184 Base-Backbone interact. energy: 0.106 local terms energy: -209.524618 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -610.266786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266786 (E_RNA) where: Base-Base interactions energy: -328.229 where: short stacking energy: -139.295 Base-Backbone interact. energy: 1.798 local terms energy: -184.836003 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -22.628 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -649.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184733 (E_RNA) where: Base-Base interactions energy: -352.825 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.713 local terms energy: -193.647104 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -993.063506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.063506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.863506 (E_RNA) where: Base-Base interactions energy: -591.031 where: short stacking energy: -286.799 Base-Backbone interact. energy: -0.172 local terms energy: -295.661228 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -997.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.689163 (E_RNA) where: Base-Base interactions energy: -593.029 where: short stacking energy: -284.097 Base-Backbone interact. energy: -0.658 local terms energy: -296.002205 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -89.504 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -940.502245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.502245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.502245 (E_RNA) where: Base-Base interactions energy: -560.676 where: short stacking energy: -255.134 Base-Backbone interact. energy: 0.887 local terms energy: -272.713705 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -944.155108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.155108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.755108 (E_RNA) where: Base-Base interactions energy: -585.893 where: short stacking energy: -261.507 Base-Backbone interact. energy: -0.782 local terms energy: -253.079652 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -73.932 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -812.477015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.477015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.277015 (E_RNA) where: Base-Base interactions energy: -453.954 where: short stacking energy: -199.420 Base-Backbone interact. energy: 3.605 local terms energy: -255.928378 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -761.482291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.482291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.082291 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -179.020 Base-Backbone interact. energy: -1.734 local terms energy: -226.426930 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -43.977 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -771.031781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.031781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.431781 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -189.828 Base-Backbone interact. energy: -0.718 local terms energy: -225.938393 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -706.745233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.745233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745233 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -179.137 Base-Backbone interact. energy: 0.792 local terms energy: -209.771602 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -629.030528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.030528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830528 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -145.365 Base-Backbone interact. energy: -1.241 local terms energy: -177.400769 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -28.806 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -588.461408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061408 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -132.948 Base-Backbone interact. energy: -1.239 local terms energy: -160.502276 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1007.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.920426 (E_RNA) where: Base-Base interactions energy: -605.061 where: short stacking energy: -293.796 Base-Backbone interact. energy: -0.595 local terms energy: -295.263696 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -988.721504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.721504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.721504 (E_RNA) where: Base-Base interactions energy: -593.176 where: short stacking energy: -295.626 Base-Backbone interact. energy: -1.954 local terms energy: -285.592243 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -929.580627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.580627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.380627 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -247.123 Base-Backbone interact. energy: 1.002 local terms energy: -290.621692 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -78.923 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -942.695067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.695067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.695067 (E_RNA) where: Base-Base interactions energy: -564.000 where: short stacking energy: -254.475 Base-Backbone interact. energy: -1.013 local terms energy: -269.682020 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -76.296 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -788.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.430625 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -213.352 Base-Backbone interact. energy: -2.133 local terms energy: -241.485676 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -61.495 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -735.052530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.052530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.652530 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -192.299 Base-Backbone interact. energy: -2.743 local terms energy: -208.275593 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -40.681 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -747.918000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.918000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.518000 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -200.788 Base-Backbone interact. energy: 0.861 local terms energy: -211.197279 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -41.136 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -709.389335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.389335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189335 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -192.968 Base-Backbone interact. energy: 2.889 local terms energy: -212.459981 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -42.960 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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -643.915563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.915563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.715563 (E_RNA) where: Base-Base interactions energy: -357.544 where: short stacking energy: -147.399 Base-Backbone interact. energy: 1.632 local terms energy: -181.803692 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -26.858 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -613.442749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.242749 (E_RNA) where: Base-Base interactions energy: -333.868 where: short stacking energy: -133.820 Base-Backbone interact. energy: 0.853 local terms energy: -174.227727 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -20.102 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1027.149654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.149654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.949654 (E_RNA) where: Base-Base interactions energy: -627.304 where: short stacking energy: -302.185 Base-Backbone interact. energy: -0.493 local terms energy: -293.152789 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -84.492 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -981.359509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.359509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.359509 (E_RNA) where: Base-Base interactions energy: -580.325 where: short stacking energy: -281.780 Base-Backbone interact. energy: -0.558 local terms energy: -292.475915 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -82.176 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -973.548461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.348461 (E_RNA) where: Base-Base interactions energy: -585.746 where: short stacking energy: -268.674 Base-Backbone interact. energy: -1.016 local terms energy: -280.586124 where: bonds (distance) C4'-P energy: -63.054 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -78.612 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -916.825445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.825445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.625445 (E_RNA) where: Base-Base interactions energy: -535.036 where: short stacking energy: -239.789 Base-Backbone interact. energy: -1.941 local terms energy: -273.649167 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -799.837018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.837018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.837018 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -220.280 Base-Backbone interact. energy: 1.816 local terms energy: -245.865966 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -54.000 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -706.400927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.400927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200927 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -183.000 Base-Backbone interact. energy: 1.164 local terms energy: -196.926335 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -34.159 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -766.467902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.467902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.467902 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -184.232 Base-Backbone interact. energy: -0.985 local terms energy: -241.593321 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -52.267 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -703.550330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350330 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -181.358 Base-Backbone interact. energy: -1.588 local terms energy: -215.621565 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -677.792012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.792012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792012 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -158.370 Base-Backbone interact. energy: 0.366 local terms energy: -210.319126 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -37.233 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: 436 Temperature: 1.350000 Total energy: -610.882552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682552 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -140.219 Base-Backbone interact. energy: 2.730 local terms energy: -174.438561 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -29.577 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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1018.695676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.695676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.295676 (E_RNA) where: Base-Base interactions energy: -619.108 where: short stacking energy: -291.240 Base-Backbone interact. energy: -0.769 local terms energy: -294.418595 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -86.651 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -969.665786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.665786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.665786 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -265.514 Base-Backbone interact. energy: -0.838 local terms energy: -283.151955 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -969.934315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.934315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.134315 (E_RNA) where: Base-Base interactions energy: -591.721 where: short stacking energy: -274.515 Base-Backbone interact. energy: -1.353 local terms energy: -276.060365 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -80.644 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -912.295584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.295584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.295584 (E_RNA) where: Base-Base interactions energy: -532.275 where: short stacking energy: -243.187 Base-Backbone interact. energy: -1.454 local terms energy: -270.566584 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -69.496 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -769.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.617808 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -194.419 Base-Backbone interact. energy: -0.597 local terms energy: -242.276976 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -45.410 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -789.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.179886 (E_RNA) where: Base-Base interactions energy: -457.492 where: short stacking energy: -207.491 Base-Backbone interact. energy: -0.005 local terms energy: -229.683453 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -706.281074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.281074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.881074 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -179.467 Base-Backbone interact. energy: 1.724 local terms energy: -210.691976 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -35.738 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -717.123256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.123256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723256 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -184.512 Base-Backbone interact. energy: -0.928 local terms energy: -212.878467 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -44.926 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: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -637.115915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.115915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515915 (E_RNA) where: Base-Base interactions energy: -350.320 where: short stacking energy: -156.886 Base-Backbone interact. energy: -1.423 local terms energy: -182.773417 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -664.090852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.090852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090852 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.101 local terms energy: -191.119171 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1021.488947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.488947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.488947 (E_RNA) where: Base-Base interactions energy: -607.524 where: short stacking energy: -282.208 Base-Backbone interact. energy: -1.289 local terms energy: -304.675995 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -992.348807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.348807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.948807 (E_RNA) where: Base-Base interactions energy: -594.928 where: short stacking energy: -290.684 Base-Backbone interact. energy: -0.767 local terms energy: -292.254114 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -954.661297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.661297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.461297 (E_RNA) where: Base-Base interactions energy: -571.759 where: short stacking energy: -255.825 Base-Backbone interact. energy: -0.746 local terms energy: -275.955825 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -79.745 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -900.387080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.387080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.187080 (E_RNA) where: Base-Base interactions energy: -530.180 where: short stacking energy: -248.695 Base-Backbone interact. energy: -1.452 local terms energy: -262.555287 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -864.037461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.037461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.637461 (E_RNA) where: Base-Base interactions energy: -486.779 where: short stacking energy: -228.680 Base-Backbone interact. energy: 3.779 local terms energy: -276.637716 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -66.670 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -733.267339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.267339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.267339 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -203.883 Base-Backbone interact. energy: 0.709 local terms energy: -218.426880 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -49.712 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -748.926874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.926874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.926874 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -181.014 Base-Backbone interact. energy: -1.944 local terms energy: -234.854657 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -44.686 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -704.426236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.426236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226236 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -174.268 Base-Backbone interact. energy: -1.535 local terms energy: -220.284677 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -45.738 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -650.275379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.275379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075379 (E_RNA) where: Base-Base interactions energy: -346.324 where: short stacking energy: -150.595 Base-Backbone interact. energy: -1.494 local terms energy: -196.257171 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -27.252 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -647.010267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.010267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.810267 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -159.553 Base-Backbone interact. energy: -1.686 local terms energy: -181.800709 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -40.397 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1007.784654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.784654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.584654 (E_RNA) where: Base-Base interactions energy: -605.994 where: short stacking energy: -285.738 Base-Backbone interact. energy: -1.204 local terms energy: -294.386369 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -982.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.248093 (E_RNA) where: Base-Base interactions energy: -588.945 where: short stacking energy: -283.643 Base-Backbone interact. energy: 0.333 local terms energy: -287.635770 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -964.461250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.461250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.461250 (E_RNA) where: Base-Base interactions energy: -587.819 where: short stacking energy: -271.044 Base-Backbone interact. energy: -2.382 local terms energy: -266.259522 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -891.940454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.940454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.540454 (E_RNA) where: Base-Base interactions energy: -521.004 where: short stacking energy: -237.712 Base-Backbone interact. energy: -0.975 local terms energy: -265.561870 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -67.155 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -834.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.647262 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -219.340 Base-Backbone interact. energy: 1.469 local terms energy: -255.102223 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -59.427 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -747.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.202416 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.903 local terms energy: -240.244979 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -40.403 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: 439 Temperature: 1.200000 Total energy: -736.363297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.363297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.963297 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -181.500 Base-Backbone interact. energy: -0.656 local terms energy: -217.651063 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -39.276 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -717.302088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.302088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.102088 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -171.638 Base-Backbone interact. energy: 1.746 local terms energy: -214.880649 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -45.448 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -626.779241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.779241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.179241 (E_RNA) where: Base-Base interactions energy: -343.397 where: short stacking energy: -140.755 Base-Backbone interact. energy: 0.693 local terms energy: -181.475231 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -608.920618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.920618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.520618 (E_RNA) where: Base-Base interactions energy: -324.294 where: short stacking energy: -134.171 Base-Backbone interact. energy: 1.160 local terms energy: -181.387097 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -992.362107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.362107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.962107 (E_RNA) where: Base-Base interactions energy: -593.531 where: short stacking energy: -276.293 Base-Backbone interact. energy: -0.352 local terms energy: -294.078934 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -990.786268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.786268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.786268 (E_RNA) where: Base-Base interactions energy: -594.450 where: short stacking energy: -278.935 Base-Backbone interact. energy: -0.914 local terms energy: -287.422197 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -951.088641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.088641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.088641 (E_RNA) where: Base-Base interactions energy: -557.823 where: short stacking energy: -259.671 Base-Backbone interact. energy: -2.042 local terms energy: -283.224448 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -884.176772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.176772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.776772 (E_RNA) where: Base-Base interactions energy: -512.722 where: short stacking energy: -241.773 Base-Backbone interact. energy: -0.063 local terms energy: -266.991900 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -65.043 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -823.735007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.735007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.735007 (E_RNA) where: Base-Base interactions energy: -452.408 where: short stacking energy: -202.977 Base-Backbone interact. energy: -0.898 local terms energy: -262.428791 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -57.681 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -757.217005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.217005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.817005 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -199.491 Base-Backbone interact. energy: 1.394 local terms energy: -204.757964 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -41.936 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -748.316255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.316255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.916255 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -176.994 Base-Backbone interact. energy: 2.902 local terms energy: -222.510080 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -48.808 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -697.559432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.559432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559432 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -169.138 Base-Backbone interact. energy: -1.060 local terms energy: -220.479687 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -676.977672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.977672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777672 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.623 local terms energy: -192.421494 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -37.115 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -622.069378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.069378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669378 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -137.480 Base-Backbone interact. energy: 0.263 local terms energy: -182.864816 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -16.379 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -986.457358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.457358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.457358 (E_RNA) where: Base-Base interactions energy: -588.618 where: short stacking energy: -281.016 Base-Backbone interact. energy: -0.942 local terms energy: -288.897931 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -80.950 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -996.497647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.497647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.297647 (E_RNA) where: Base-Base interactions energy: -602.725 where: short stacking energy: -269.429 Base-Backbone interact. energy: 0.076 local terms energy: -287.648708 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -972.954443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.954443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.754443 (E_RNA) where: Base-Base interactions energy: -580.543 where: short stacking energy: -278.809 Base-Backbone interact. energy: -0.761 local terms energy: -285.450769 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -81.184 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -874.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.289552 (E_RNA) where: Base-Base interactions energy: -505.468 where: short stacking energy: -239.817 Base-Backbone interact. energy: 0.814 local terms energy: -261.635143 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -70.966 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -822.920780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.920780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.720780 (E_RNA) where: Base-Base interactions energy: -471.864 where: short stacking energy: -212.380 Base-Backbone interact. energy: 0.923 local terms energy: -245.780140 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -746.372412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.372412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.372412 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -192.013 Base-Backbone interact. energy: -2.207 local terms energy: -214.482374 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -42.779 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -741.075186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.075186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.675186 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -187.722 Base-Backbone interact. energy: -0.551 local terms energy: -219.106926 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -36.813 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -691.395379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.395379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395379 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -164.347 Base-Backbone interact. energy: -1.262 local terms energy: -219.799192 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -637.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.209182 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -145.969 Base-Backbone interact. energy: 0.859 local terms energy: -172.429796 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -23.950 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -634.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.616903 (E_RNA) where: Base-Base interactions energy: -331.743 where: short stacking energy: -134.090 Base-Backbone interact. energy: 0.431 local terms energy: -200.304586 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1004.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.579650 (E_RNA) where: Base-Base interactions energy: -603.525 where: short stacking energy: -285.002 Base-Backbone interact. energy: -2.190 local terms energy: -290.864461 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -967.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.518467 (E_RNA) where: Base-Base interactions energy: -570.918 where: short stacking energy: -268.528 Base-Backbone interact. energy: -0.285 local terms energy: -288.314766 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -964.208924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.208924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.208924 (E_RNA) where: Base-Base interactions energy: -565.172 where: short stacking energy: -270.244 Base-Backbone interact. energy: -3.352 local terms energy: -287.684714 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -893.379108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.379108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.179108 (E_RNA) where: Base-Base interactions energy: -524.864 where: short stacking energy: -251.353 Base-Backbone interact. energy: -0.611 local terms energy: -261.703684 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -822.292671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.292671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.892671 (E_RNA) where: Base-Base interactions energy: -468.129 where: short stacking energy: -219.437 Base-Backbone interact. energy: -0.935 local terms energy: -248.829133 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -57.453 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -741.658045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.658045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.658045 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -182.538 Base-Backbone interact. energy: -1.001 local terms energy: -234.258313 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -38.861 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -755.565583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.565583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.565583 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -179.024 Base-Backbone interact. energy: 1.147 local terms energy: -222.103087 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -53.196 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -714.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.165434 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -196.723 Base-Backbone interact. energy: -0.343 local terms energy: -197.870472 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -48.829 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: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -647.789184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.789184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589184 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -146.525 Base-Backbone interact. energy: 2.859 local terms energy: -180.839307 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -25.347 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -599.529136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129136 (E_RNA) where: Base-Base interactions energy: -329.846 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.100 local terms energy: -165.183458 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -21.929 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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1015.764289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.764289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.764289 (E_RNA) where: Base-Base interactions energy: -599.907 where: short stacking energy: -278.020 Base-Backbone interact. energy: 1.035 local terms energy: -308.892189 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -978.140356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.140356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.940356 (E_RNA) where: Base-Base interactions energy: -582.750 where: short stacking energy: -272.500 Base-Backbone interact. energy: -1.776 local terms energy: -287.414481 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -937.073239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.073239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.873239 (E_RNA) where: Base-Base interactions energy: -554.403 where: short stacking energy: -266.746 Base-Backbone interact. energy: -1.181 local terms energy: -275.289904 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -77.905 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -898.482951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.482951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.082951 (E_RNA) where: Base-Base interactions energy: -522.942 where: short stacking energy: -236.849 Base-Backbone interact. energy: -0.757 local terms energy: -270.384008 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -72.352 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -878.061742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.061742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.061742 (E_RNA) where: Base-Base interactions energy: -506.068 where: short stacking energy: -224.556 Base-Backbone interact. energy: -0.673 local terms energy: -263.320215 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -61.613 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -796.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.404364 (E_RNA) where: Base-Base interactions energy: -457.700 where: short stacking energy: -208.841 Base-Backbone interact. energy: 0.802 local terms energy: -231.506089 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -57.202 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -729.516136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.516136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.316136 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -192.920 Base-Backbone interact. energy: 0.982 local terms energy: -226.897355 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -51.157 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -743.441217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441217 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -193.337 Base-Backbone interact. energy: -0.531 local terms energy: -233.443018 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -633.445378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.445378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445378 (E_RNA) where: Base-Base interactions energy: -339.216 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.010 local terms energy: -186.219292 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -24.715 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -591.322227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722227 (E_RNA) where: Base-Base interactions energy: -327.723 where: short stacking energy: -129.122 Base-Backbone interact. energy: 0.041 local terms energy: -161.040105 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1005.444128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.444128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.444128 (E_RNA) where: Base-Base interactions energy: -607.355 where: short stacking energy: -296.219 Base-Backbone interact. energy: -0.429 local terms energy: -289.660113 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -87.495 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -986.654023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.654023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.454023 (E_RNA) where: Base-Base interactions energy: -584.610 where: short stacking energy: -275.187 Base-Backbone interact. energy: -0.449 local terms energy: -295.395499 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -85.101 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -890.422917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.422917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.422917 (E_RNA) where: Base-Base interactions energy: -512.366 where: short stacking energy: -243.113 Base-Backbone interact. energy: 1.058 local terms energy: -271.114774 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -877.816441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.816441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.616441 (E_RNA) where: Base-Base interactions energy: -512.129 where: short stacking energy: -221.854 Base-Backbone interact. energy: 0.383 local terms energy: -259.871074 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -70.460 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -847.924722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.924722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.924722 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -225.502 Base-Backbone interact. energy: -0.986 local terms energy: -248.290146 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -62.676 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -797.289006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.289006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.289006 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -200.237 Base-Backbone interact. energy: -0.140 local terms energy: -249.609053 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -60.532 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -739.610876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.610876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.410876 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -196.297 Base-Backbone interact. energy: 0.128 local terms energy: -229.195992 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -49.130 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -739.495615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.495615 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -203.763 Base-Backbone interact. energy: 0.533 local terms energy: -222.403102 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -657.717893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.717893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117893 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.213 local terms energy: -189.962941 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -593.093034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.093034 (E_RNA) where: Base-Base interactions energy: -308.137 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.453 local terms energy: -176.503587 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1019.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.350952 (E_RNA) where: Base-Base interactions energy: -613.418 where: short stacking energy: -285.882 Base-Backbone interact. energy: -0.324 local terms energy: -299.608622 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -994.739637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.739637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.539637 (E_RNA) where: Base-Base interactions energy: -588.641 where: short stacking energy: -275.835 Base-Backbone interact. energy: -2.048 local terms energy: -297.851327 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -889.779737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.779737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.779737 (E_RNA) where: Base-Base interactions energy: -515.854 where: short stacking energy: -243.848 Base-Backbone interact. energy: -0.707 local terms energy: -265.218261 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -868.370507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.370507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.170507 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -244.384 Base-Backbone interact. energy: -0.762 local terms energy: -262.590595 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -839.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.327583 (E_RNA) where: Base-Base interactions energy: -468.857 where: short stacking energy: -205.876 Base-Backbone interact. energy: 0.279 local terms energy: -262.749771 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -60.902 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -785.548903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.548903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.148903 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -223.616 Base-Backbone interact. energy: -0.583 local terms energy: -228.286989 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -56.670 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -733.268603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.268603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.268603 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -175.970 Base-Backbone interact. energy: -1.303 local terms energy: -228.217666 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -44.535 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -699.473480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.473480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473480 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -151.812 Base-Backbone interact. energy: -1.921 local terms energy: -232.321634 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -663.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823240 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -148.873 Base-Backbone interact. energy: 5.428 local terms energy: -205.413696 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -586.909389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.909389 (E_RNA) where: Base-Base interactions energy: -308.323 where: short stacking energy: -127.560 Base-Backbone interact. energy: 3.677 local terms energy: -174.263841 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -995.490273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.490273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.490273 (E_RNA) where: Base-Base interactions energy: -596.312 where: short stacking energy: -282.753 Base-Backbone interact. energy: -0.871 local terms energy: -290.306583 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1000.797850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.797850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.597850 (E_RNA) where: Base-Base interactions energy: -591.473 where: short stacking energy: -283.742 Base-Backbone interact. energy: -1.642 local terms energy: -301.482822 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -914.269668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.269668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.269668 (E_RNA) where: Base-Base interactions energy: -535.618 where: short stacking energy: -249.388 Base-Backbone interact. energy: -0.667 local terms energy: -269.984413 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -864.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.217015 (E_RNA) where: Base-Base interactions energy: -493.049 where: short stacking energy: -225.912 Base-Backbone interact. energy: -0.606 local terms energy: -264.561941 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -806.512116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.512116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.512116 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -214.468 Base-Backbone interact. energy: -0.836 local terms energy: -244.739208 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -59.084 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: 446 Temperature: 1.150000 Total energy: -803.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.158015 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -215.084 Base-Backbone interact. energy: -1.611 local terms energy: -244.605062 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -55.359 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: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -745.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135381 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -191.249 Base-Backbone interact. energy: -0.285 local terms energy: -236.013539 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -51.394 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -691.297429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.297429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097429 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -155.073 Base-Backbone interact. energy: -2.749 local terms energy: -215.443408 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -36.319 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: 446 Temperature: 1.300000 Total energy: -611.139584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139584 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -166.985 Base-Backbone interact. energy: 0.112 local terms energy: -153.207937 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -26.192 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: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -644.978026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.978026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778026 (E_RNA) where: Base-Base interactions energy: -355.113 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.789 local terms energy: -182.876165 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -21.186 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1008.931111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.931111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.931111 (E_RNA) where: Base-Base interactions energy: -609.729 where: short stacking energy: -275.511 Base-Backbone interact. energy: -1.700 local terms energy: -289.502312 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -997.928766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.928766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.928766 (E_RNA) where: Base-Base interactions energy: -598.464 where: short stacking energy: -284.246 Base-Backbone interact. energy: 0.459 local terms energy: -291.923756 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -901.084172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.084172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.084172 (E_RNA) where: Base-Base interactions energy: -534.967 where: short stacking energy: -241.292 Base-Backbone interact. energy: -1.202 local terms energy: -256.915535 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -854.044673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.044673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.044673 (E_RNA) where: Base-Base interactions energy: -484.317 where: short stacking energy: -225.864 Base-Backbone interact. energy: -0.622 local terms energy: -261.106203 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -63.780 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -836.164060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.164060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.164060 (E_RNA) where: Base-Base interactions energy: -483.676 where: short stacking energy: -220.297 Base-Backbone interact. energy: -1.055 local terms energy: -243.433356 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -56.584 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: 447 Temperature: 1.150000 Total energy: -811.241368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.241368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.241368 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -195.665 Base-Backbone interact. energy: -0.821 local terms energy: -237.221482 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -47.997 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -728.301358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.301358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.101358 (E_RNA) where: Base-Base interactions energy: -380.130 where: short stacking energy: -177.844 Base-Backbone interact. energy: -1.171 local terms energy: -240.800381 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -45.527 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -696.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949795 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -155.766 Base-Backbone interact. energy: -4.058 local terms energy: -211.592192 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -646.748218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.748218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348218 (E_RNA) where: Base-Base interactions energy: -341.344 where: short stacking energy: -151.326 Base-Backbone interact. energy: -1.382 local terms energy: -199.622324 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -24.896 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: 447 Temperature: 1.350000 Total energy: -633.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439184 (E_RNA) where: Base-Base interactions energy: -349.356 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.212 local terms energy: -177.870995 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -22.905 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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1011.211183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.211183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.811183 (E_RNA) where: Base-Base interactions energy: -595.763 where: short stacking energy: -275.249 Base-Backbone interact. energy: -0.841 local terms energy: -310.207614 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1004.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.440001 (E_RNA) where: Base-Base interactions energy: -610.312 where: short stacking energy: -294.658 Base-Backbone interact. energy: 3.566 local terms energy: -289.694154 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -87.813 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -901.174643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.174643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.774643 (E_RNA) where: Base-Base interactions energy: -516.236 where: short stacking energy: -262.797 Base-Backbone interact. energy: -0.682 local terms energy: -279.857516 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -849.372008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.372008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.172008 (E_RNA) where: Base-Base interactions energy: -485.303 where: short stacking energy: -239.920 Base-Backbone interact. energy: 1.145 local terms energy: -259.014038 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -898.064400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.064400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.464400 (E_RNA) where: Base-Base interactions energy: -533.962 where: short stacking energy: -244.840 Base-Backbone interact. energy: -0.090 local terms energy: -261.412414 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -75.942 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -791.420592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.420592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.420592 (E_RNA) where: Base-Base interactions energy: -469.561 where: short stacking energy: -198.933 Base-Backbone interact. energy: -0.728 local terms energy: -213.132264 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -39.860 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -697.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.731237 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -172.364 Base-Backbone interact. energy: 4.270 local terms energy: -215.019780 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -42.166 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -684.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073169 (E_RNA) where: Base-Base interactions energy: -373.196 where: short stacking energy: -177.685 Base-Backbone interact. energy: 1.811 local terms energy: -208.688506 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -664.828653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.828653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628653 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -152.273 Base-Backbone interact. energy: 0.993 local terms energy: -192.265515 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -23.670 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -657.420885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.420885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.220885 (E_RNA) where: Base-Base interactions energy: -357.821 where: short stacking energy: -159.887 Base-Backbone interact. energy: -1.484 local terms energy: -191.916502 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -27.368 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1005.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.479818 (E_RNA) where: Base-Base interactions energy: -596.734 where: short stacking energy: -282.235 Base-Backbone interact. energy: -1.310 local terms energy: -301.435534 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -991.597994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.597994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.597994 (E_RNA) where: Base-Base interactions energy: -596.058 where: short stacking energy: -282.481 Base-Backbone interact. energy: 0.624 local terms energy: -288.163951 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -897.322895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.322895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.322895 (E_RNA) where: Base-Base interactions energy: -519.757 where: short stacking energy: -248.677 Base-Backbone interact. energy: -0.990 local terms energy: -268.575736 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -954.823233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.823233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.823233 (E_RNA) where: Base-Base interactions energy: -560.000 where: short stacking energy: -247.934 Base-Backbone interact. energy: -1.213 local terms energy: -285.610786 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -75.386 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -849.246491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.246491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.246491 (E_RNA) where: Base-Base interactions energy: -496.818 where: short stacking energy: -222.696 Base-Backbone interact. energy: -1.987 local terms energy: -242.441817 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -783.345620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.345620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.345620 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -198.340 Base-Backbone interact. energy: -1.423 local terms energy: -230.765600 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -53.257 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -732.310103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.310103 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.232 local terms energy: -191.240209 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -23.609 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -685.361643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.361643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361643 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -152.426 Base-Backbone interact. energy: 1.152 local terms energy: -210.333135 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -667.677500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.677500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477500 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.669 local terms energy: -187.602169 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -24.927 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -649.629459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.629459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629459 (E_RNA) where: Base-Base interactions energy: -362.008 where: short stacking energy: -139.154 Base-Backbone interact. energy: 1.873 local terms energy: -190.494155 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1014.627053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.627053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.427053 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -287.133 Base-Backbone interact. energy: 0.278 local terms energy: -315.515556 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -974.335126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.335126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.935126 (E_RNA) where: Base-Base interactions energy: -596.946 where: short stacking energy: -272.247 Base-Backbone interact. energy: -1.492 local terms energy: -271.496585 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -83.334 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -923.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.624920 (E_RNA) where: Base-Base interactions energy: -556.187 where: short stacking energy: -255.603 Base-Backbone interact. energy: 3.979 local terms energy: -263.416246 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -888.037063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.037063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.037063 (E_RNA) where: Base-Base interactions energy: -523.626 where: short stacking energy: -253.675 Base-Backbone interact. energy: 0.082 local terms energy: -256.493207 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -73.379 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: 450 Temperature: 1.100000 Total energy: -855.278558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.278558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.078558 (E_RNA) where: Base-Base interactions energy: -490.698 where: short stacking energy: -233.019 Base-Backbone interact. energy: -0.526 local terms energy: -257.854433 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -836.367657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.367657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.767657 (E_RNA) where: Base-Base interactions energy: -493.922 where: short stacking energy: -228.247 Base-Backbone interact. energy: -1.041 local terms energy: -238.804749 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -756.810308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.810308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.410308 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -181.458 Base-Backbone interact. energy: -1.042 local terms energy: -238.387290 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -39.868 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -719.207364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.207364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.207364 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -165.089 Base-Backbone interact. energy: 2.597 local terms energy: -220.727524 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -645.952416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.952416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352416 (E_RNA) where: Base-Base interactions energy: -343.699 where: short stacking energy: -136.479 Base-Backbone interact. energy: -2.550 local terms energy: -197.103448 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -612.732509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332509 (E_RNA) where: Base-Base interactions energy: -324.878 where: short stacking energy: -139.874 Base-Backbone interact. energy: 0.161 local terms energy: -183.614893 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -24.810 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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1017.468685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.468685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.068685 (E_RNA) where: Base-Base interactions energy: -597.578 where: short stacking energy: -288.742 Base-Backbone interact. energy: -2.279 local terms energy: -313.211596 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -61.083 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -88.480 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -987.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.356629 (E_RNA) where: Base-Base interactions energy: -601.388 where: short stacking energy: -285.264 Base-Backbone interact. energy: -0.472 local terms energy: -277.496302 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -81.088 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -938.471193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.471193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.271193 (E_RNA) where: Base-Base interactions energy: -549.649 where: short stacking energy: -262.477 Base-Backbone interact. energy: -0.794 local terms energy: -281.827824 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -77.784 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -901.078923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.078923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.878923 (E_RNA) where: Base-Base interactions energy: -528.942 where: short stacking energy: -251.451 Base-Backbone interact. energy: -0.279 local terms energy: -265.657319 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -831.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.740408 (E_RNA) where: Base-Base interactions energy: -478.044 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.108 local terms energy: -247.587997 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -862.052256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.052256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.852256 (E_RNA) where: Base-Base interactions energy: -477.417 where: short stacking energy: -236.317 Base-Backbone interact. energy: -1.351 local terms energy: -277.084020 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -63.468 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -77.756 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -726.012703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.012703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.412703 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -192.313 Base-Backbone interact. energy: 3.134 local terms energy: -207.752950 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -684.655734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.655734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455734 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.386 local terms energy: -193.156447 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -32.401 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -696.224092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.224092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824092 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -159.662 Base-Backbone interact. energy: 1.551 local terms energy: -200.366087 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -33.751 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -631.843956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.843956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643956 (E_RNA) where: Base-Base interactions energy: -354.662 where: short stacking energy: -150.383 Base-Backbone interact. energy: 0.902 local terms energy: -171.883995 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -26.605 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -999.993502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.993502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.793502 (E_RNA) where: Base-Base interactions energy: -610.830 where: short stacking energy: -272.353 Base-Backbone interact. energy: -0.372 local terms energy: -282.591717 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -985.172505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.172505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.172505 (E_RNA) where: Base-Base interactions energy: -597.822 where: short stacking energy: -292.958 Base-Backbone interact. energy: -3.129 local terms energy: -276.221536 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -919.754074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.754074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.354074 (E_RNA) where: Base-Base interactions energy: -547.063 where: short stacking energy: -258.442 Base-Backbone interact. energy: -2.506 local terms energy: -265.784959 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -861.686157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.686157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.686157 (E_RNA) where: Base-Base interactions energy: -494.694 where: short stacking energy: -243.479 Base-Backbone interact. energy: -0.500 local terms energy: -258.491795 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -66.727 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -873.505765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.505765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.305765 (E_RNA) where: Base-Base interactions energy: -492.217 where: short stacking energy: -231.289 Base-Backbone interact. energy: 1.048 local terms energy: -276.136246 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -760.267249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.267249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.067249 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -199.036 Base-Backbone interact. energy: 0.582 local terms energy: -239.477902 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -55.849 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -712.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.818094 (E_RNA) where: Base-Base interactions energy: -391.329 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.723 local terms energy: -215.766235 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -46.961 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -665.773619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.773619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773619 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -145.267 Base-Backbone interact. energy: -1.751 local terms energy: -202.073616 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -671.382057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382057 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -135.527 Base-Backbone interact. energy: -2.390 local terms energy: -196.861363 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -27.158 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -623.964124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.964124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.364124 (E_RNA) where: Base-Base interactions energy: -338.548 where: short stacking energy: -152.740 Base-Backbone interact. energy: 0.687 local terms energy: -183.503165 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1028.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.778924 (E_RNA) where: Base-Base interactions energy: -603.927 where: short stacking energy: -285.963 Base-Backbone interact. energy: -2.996 local terms energy: -313.856416 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -82.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -995.773936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.773936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.773936 (E_RNA) where: Base-Base interactions energy: -592.061 where: short stacking energy: -288.171 Base-Backbone interact. energy: -1.708 local terms energy: -294.005238 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -916.029822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.029822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.029822 (E_RNA) where: Base-Base interactions energy: -544.950 where: short stacking energy: -253.641 Base-Backbone interact. energy: -0.714 local terms energy: -262.365906 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -876.877377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.877377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.877377 (E_RNA) where: Base-Base interactions energy: -511.281 where: short stacking energy: -243.278 Base-Backbone interact. energy: -0.790 local terms energy: -256.805675 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -69.241 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -871.894411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.894411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.694411 (E_RNA) where: Base-Base interactions energy: -508.934 where: short stacking energy: -232.310 Base-Backbone interact. energy: -0.924 local terms energy: -255.836420 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -781.232658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.232658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.032658 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -219.336 Base-Backbone interact. energy: 1.048 local terms energy: -235.942925 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -55.714 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -738.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.038695 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -182.880 Base-Backbone interact. energy: 4.639 local terms energy: -220.814090 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -695.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871202 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.212 local terms energy: -204.891093 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -659.746218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.746218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746218 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -158.178 Base-Backbone interact. energy: 1.098 local terms energy: -189.030119 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -641.331280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.331280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931280 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -141.596 Base-Backbone interact. energy: 0.006 local terms energy: -186.465013 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -21.462 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1000.534408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.534408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.534408 (E_RNA) where: Base-Base interactions energy: -596.776 where: short stacking energy: -266.550 Base-Backbone interact. energy: -1.563 local terms energy: -294.195633 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1002.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.731881 (E_RNA) where: Base-Base interactions energy: -591.318 where: short stacking energy: -286.236 Base-Backbone interact. energy: -0.352 local terms energy: -305.061217 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -960.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.367612 (E_RNA) where: Base-Base interactions energy: -575.379 where: short stacking energy: -261.863 Base-Backbone interact. energy: -0.536 local terms energy: -276.452875 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -80.554 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -881.393903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.393903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.393903 (E_RNA) where: Base-Base interactions energy: -485.792 where: short stacking energy: -238.861 Base-Backbone interact. energy: -0.988 local terms energy: -286.614035 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -71.195 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -886.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.524233 (E_RNA) where: Base-Base interactions energy: -523.478 where: short stacking energy: -239.981 Base-Backbone interact. energy: -0.005 local terms energy: -255.041229 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -72.252 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: 454 Temperature: 1.150000 Total energy: -751.296776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.296776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.296776 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -194.021 Base-Backbone interact. energy: -1.916 local terms energy: -222.002836 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.129 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -734.200589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.200589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.000589 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -180.001 Base-Backbone interact. energy: -2.096 local terms energy: -226.206679 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -43.693 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -710.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432713 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -173.009 Base-Backbone interact. energy: 0.756 local terms energy: -206.659959 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -652.188572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.188572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788572 (E_RNA) where: Base-Base interactions energy: -356.978 where: short stacking energy: -154.381 Base-Backbone interact. energy: 2.486 local terms energy: -193.296019 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -19.984 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: 454 Temperature: 1.350000 Total energy: -668.677872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.677872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477872 (E_RNA) where: Base-Base interactions energy: -356.248 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.591 local terms energy: -205.638877 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -34.377 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -996.835080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.835080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.835080 (E_RNA) where: Base-Base interactions energy: -602.746 where: short stacking energy: -281.401 Base-Backbone interact. energy: -1.109 local terms energy: -284.980199 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -980.862209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.862209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.862209 (E_RNA) where: Base-Base interactions energy: -580.884 where: short stacking energy: -277.809 Base-Backbone interact. energy: -0.628 local terms energy: -291.350029 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -82.034 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -957.810478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.810478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.810478 (E_RNA) where: Base-Base interactions energy: -567.312 where: short stacking energy: -264.741 Base-Backbone interact. energy: -0.799 local terms energy: -281.699404 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -938.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.104743 (E_RNA) where: Base-Base interactions energy: -544.752 where: short stacking energy: -264.962 Base-Backbone interact. energy: -1.573 local terms energy: -283.779936 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -79.859 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -872.102943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.102943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.102943 (E_RNA) where: Base-Base interactions energy: -485.823 where: short stacking energy: -235.688 Base-Backbone interact. energy: 0.664 local terms energy: -278.944153 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -786.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.436216 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -206.496 Base-Backbone interact. energy: 0.623 local terms energy: -266.010634 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -58.094 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -738.204956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.204956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.204956 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -182.701 Base-Backbone interact. energy: -3.477 local terms energy: -228.395811 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -51.914 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -705.925172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.925172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925172 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -190.247 Base-Backbone interact. energy: -1.157 local terms energy: -207.241641 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -655.517063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.517063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717063 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -161.464 Base-Backbone interact. energy: 0.262 local terms energy: -196.482621 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -27.018 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: 455 Temperature: 1.350000 Total energy: -613.168719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.168719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968719 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.498 local terms energy: -171.467053 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -18.570 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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1009.645175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.645175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.645175 (E_RNA) where: Base-Base interactions energy: -587.871 where: short stacking energy: -277.368 Base-Backbone interact. energy: -1.529 local terms energy: -312.244882 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -980.530571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.530571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.530571 (E_RNA) where: Base-Base interactions energy: -574.479 where: short stacking energy: -283.115 Base-Backbone interact. energy: 0.350 local terms energy: -298.401289 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -87.552 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -949.015095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.015095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.815095 (E_RNA) where: Base-Base interactions energy: -557.011 where: short stacking energy: -265.532 Base-Backbone interact. energy: -0.650 local terms energy: -285.154799 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -77.866 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -940.607866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.607866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.607866 (E_RNA) where: Base-Base interactions energy: -546.189 where: short stacking energy: -246.467 Base-Backbone interact. energy: -0.355 local terms energy: -286.063136 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -849.378069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.378069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.178069 (E_RNA) where: Base-Base interactions energy: -482.812 where: short stacking energy: -247.349 Base-Backbone interact. energy: 1.448 local terms energy: -261.814255 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -769.801110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.801110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.801110 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -204.417 Base-Backbone interact. energy: -0.891 local terms energy: -224.023372 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -50.086 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -745.797224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.797224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.397224 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -201.738 Base-Backbone interact. energy: -1.380 local terms energy: -210.920502 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -43.372 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: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -691.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066154 (E_RNA) where: Base-Base interactions energy: -370.248 where: short stacking energy: -167.285 Base-Backbone interact. energy: 1.219 local terms energy: -218.036814 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -28.428 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: 456 Temperature: 1.300000 Total energy: -672.649140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.649140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449140 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.778 local terms energy: -196.658524 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -43.709 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -587.173073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.173073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773073 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -131.846 Base-Backbone interact. energy: 0.389 local terms energy: -154.415685 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -16.785 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1007.986163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.986163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.786163 (E_RNA) where: Base-Base interactions energy: -607.918 where: short stacking energy: -278.296 Base-Backbone interact. energy: -0.905 local terms energy: -292.962817 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -83.970 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -991.393079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.393079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.193079 (E_RNA) where: Base-Base interactions energy: -591.241 where: short stacking energy: -287.475 Base-Backbone interact. energy: 0.244 local terms energy: -294.195537 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -981.396175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.396175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.396175 (E_RNA) where: Base-Base interactions energy: -587.411 where: short stacking energy: -280.926 Base-Backbone interact. energy: -0.887 local terms energy: -285.097978 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -948.299629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.299629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.299629 (E_RNA) where: Base-Base interactions energy: -566.306 where: short stacking energy: -268.051 Base-Backbone interact. energy: -0.848 local terms energy: -273.145617 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -81.751 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -840.944112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.944112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.344112 (E_RNA) where: Base-Base interactions energy: -475.895 where: short stacking energy: -238.589 Base-Backbone interact. energy: -0.163 local terms energy: -262.286148 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -67.009 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -737.988654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.788654 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -187.656 Base-Backbone interact. energy: 0.579 local terms energy: -213.963047 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -748.782487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.782487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.982487 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -207.511 Base-Backbone interact. energy: 1.889 local terms energy: -226.245236 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -47.766 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -669.847480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.847480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647480 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -166.553 Base-Backbone interact. energy: 0.737 local terms energy: -172.673938 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -33.594 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -656.556862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.556862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.156862 (E_RNA) where: Base-Base interactions energy: -345.768 where: short stacking energy: -154.501 Base-Backbone interact. energy: 2.206 local terms energy: -208.594326 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -36.462 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: 457 Temperature: 1.350000 Total energy: -612.045193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645193 (E_RNA) where: Base-Base interactions energy: -339.518 where: short stacking energy: -131.778 Base-Backbone interact. energy: 4.627 local terms energy: -172.754041 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -20.241 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1009.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.191411 (E_RNA) where: Base-Base interactions energy: -603.166 where: short stacking energy: -290.456 Base-Backbone interact. energy: 0.639 local terms energy: -298.664449 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -84.146 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -991.118452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.118452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.918452 (E_RNA) where: Base-Base interactions energy: -598.033 where: short stacking energy: -282.054 Base-Backbone interact. energy: -1.632 local terms energy: -285.253643 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -952.613444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.613444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.613444 (E_RNA) where: Base-Base interactions energy: -557.571 where: short stacking energy: -267.740 Base-Backbone interact. energy: -0.285 local terms energy: -286.757855 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -952.655422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.655422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.455422 (E_RNA) where: Base-Base interactions energy: -553.287 where: short stacking energy: -264.096 Base-Backbone interact. energy: -0.548 local terms energy: -292.620169 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -869.859147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.859147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.659147 (E_RNA) where: Base-Base interactions energy: -506.406 where: short stacking energy: -238.612 Base-Backbone interact. energy: 1.788 local terms energy: -259.041386 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -749.758354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.758354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.758354 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -193.829 Base-Backbone interact. energy: -1.278 local terms energy: -238.552713 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -46.109 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: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -715.326890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.726890 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -185.096 Base-Backbone interact. energy: -0.858 local terms energy: -214.529319 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -679.988068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588068 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.118 local terms energy: -205.080275 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -34.883 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -649.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159649 (E_RNA) where: Base-Base interactions energy: -336.298 where: short stacking energy: -148.244 Base-Backbone interact. energy: -2.341 local terms energy: -202.520664 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -32.882 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -615.079391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.079391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879391 (E_RNA) where: Base-Base interactions energy: -332.906 where: short stacking energy: -133.475 Base-Backbone interact. energy: 0.157 local terms energy: -176.130325 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -26.772 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1003.360900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.360900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.360900 (E_RNA) where: Base-Base interactions energy: -601.150 where: short stacking energy: -278.134 Base-Backbone interact. energy: -1.466 local terms energy: -292.745452 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -83.881 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1005.563283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.563283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.563283 (E_RNA) where: Base-Base interactions energy: -615.308 where: short stacking energy: -295.501 Base-Backbone interact. energy: -3.116 local terms energy: -279.139202 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -83.259 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -952.736417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.736417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.136417 (E_RNA) where: Base-Base interactions energy: -552.533 where: short stacking energy: -247.256 Base-Backbone interact. energy: -0.023 local terms energy: -297.580123 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -82.728 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -949.657633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.657633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.457633 (E_RNA) where: Base-Base interactions energy: -556.158 where: short stacking energy: -256.912 Base-Backbone interact. energy: -0.070 local terms energy: -287.230489 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -845.653344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.653344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.653344 (E_RNA) where: Base-Base interactions energy: -474.902 where: short stacking energy: -224.342 Base-Backbone interact. energy: 3.976 local terms energy: -266.727348 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -64.852 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: 459 Temperature: 1.150000 Total energy: -758.772531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.772531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.772531 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -199.396 Base-Backbone interact. energy: -0.500 local terms energy: -228.952407 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -54.871 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -740.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.468210 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -171.117 Base-Backbone interact. energy: 0.031 local terms energy: -220.831360 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -37.968 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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -680.085053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.085053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885053 (E_RNA) where: Base-Base interactions energy: -360.178 where: short stacking energy: -167.864 Base-Backbone interact. energy: -1.067 local terms energy: -212.640249 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -33.847 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -653.688933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.688933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888933 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -158.101 Base-Backbone interact. energy: -1.137 local terms energy: -189.852443 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -38.178 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: 459 Temperature: 1.350000 Total energy: -605.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.874475 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -134.829 Base-Backbone interact. energy: 0.685 local terms energy: -185.874745 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1006.386521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.386521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.386521 (E_RNA) where: Base-Base interactions energy: -609.303 where: short stacking energy: -288.829 Base-Backbone interact. energy: -1.400 local terms energy: -287.683830 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -988.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.781043 (E_RNA) where: Base-Base interactions energy: -576.438 where: short stacking energy: -277.548 Base-Backbone interact. energy: -0.619 local terms energy: -303.724281 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -87.758 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -976.065923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.065923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.665923 (E_RNA) where: Base-Base interactions energy: -586.253 where: short stacking energy: -284.135 Base-Backbone interact. energy: -0.985 local terms energy: -284.428087 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -82.863 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -932.372651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.372651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.372652 (E_RNA) where: Base-Base interactions energy: -555.936 where: short stacking energy: -270.865 Base-Backbone interact. energy: 2.241 local terms energy: -270.677344 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -82.804 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -851.959627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.959627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.559627 (E_RNA) where: Base-Base interactions energy: -497.738 where: short stacking energy: -226.685 Base-Backbone interact. energy: -1.671 local terms energy: -248.150809 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -63.650 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -751.669811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.669811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.469811 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -193.318 Base-Backbone interact. energy: 0.981 local terms energy: -250.647855 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -54.682 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: 460 Temperature: 1.200000 Total energy: -721.362706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.362706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162706 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -193.639 Base-Backbone interact. energy: -1.180 local terms energy: -205.851983 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -46.244 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -707.297786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.297786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097786 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -176.659 Base-Backbone interact. energy: 3.653 local terms energy: -215.915563 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -47.278 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -650.927309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.927309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927309 (E_RNA) where: Base-Base interactions energy: -348.887 where: short stacking energy: -152.543 Base-Backbone interact. energy: -1.298 local terms energy: -192.742315 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -25.045 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -589.036249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.036249 (E_RNA) where: Base-Base interactions energy: -334.424 where: short stacking energy: -154.166 Base-Backbone interact. energy: 4.847 local terms energy: -160.459714 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -17.067 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1014.909946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.909946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.709946 (E_RNA) where: Base-Base interactions energy: -599.750 where: short stacking energy: -283.267 Base-Backbone interact. energy: 0.524 local terms energy: -309.484187 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -988.177324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.177324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.177324 (E_RNA) where: Base-Base interactions energy: -585.722 where: short stacking energy: -267.179 Base-Backbone interact. energy: -1.378 local terms energy: -293.076620 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -971.549021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.349021 (E_RNA) where: Base-Base interactions energy: -584.456 where: short stacking energy: -274.858 Base-Backbone interact. energy: -0.094 local terms energy: -280.799638 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -83.885 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: 461 Temperature: 1.050000 Total energy: -959.395024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.395024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.195024 (E_RNA) where: Base-Base interactions energy: -559.062 where: short stacking energy: -256.506 Base-Backbone interact. energy: -1.531 local terms energy: -292.602317 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -869.423248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.423248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.423248 (E_RNA) where: Base-Base interactions energy: -513.332 where: short stacking energy: -241.234 Base-Backbone interact. energy: 2.370 local terms energy: -250.461419 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -74.646 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: 461 Temperature: 1.150000 Total energy: -783.189201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.189201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.789201 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -187.906 Base-Backbone interact. energy: -1.675 local terms energy: -244.529376 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -701.309951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.309951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709951 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.643 local terms energy: -220.235810 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -727.821655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.021655 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -191.744 Base-Backbone interact. energy: 0.649 local terms energy: -231.450529 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -53.815 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -646.117376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.117376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.917376 (E_RNA) where: Base-Base interactions energy: -341.617 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.524 local terms energy: -197.776104 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -24.517 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -609.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.631702 (E_RNA) where: Base-Base interactions energy: -330.675 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.742 local terms energy: -175.214509 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -999.384820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.384820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.384820 (E_RNA) where: Base-Base interactions energy: -591.972 where: short stacking energy: -284.807 Base-Backbone interact. energy: 2.394 local terms energy: -301.806655 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -990.870664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.870664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.870664 (E_RNA) where: Base-Base interactions energy: -590.621 where: short stacking energy: -282.790 Base-Backbone interact. energy: -1.088 local terms energy: -291.162526 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -979.472986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.472986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.472986 (E_RNA) where: Base-Base interactions energy: -577.982 where: short stacking energy: -260.008 Base-Backbone interact. energy: -1.573 local terms energy: -291.917907 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -949.761500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.761500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.361500 (E_RNA) where: Base-Base interactions energy: -554.979 where: short stacking energy: -262.282 Base-Backbone interact. energy: -2.137 local terms energy: -288.245782 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -79.601 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -843.454166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.454166 (E_RNA) where: Base-Base interactions energy: -478.174 where: short stacking energy: -227.787 Base-Backbone interact. energy: 0.172 local terms energy: -257.452591 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -61.525 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: 462 Temperature: 1.150000 Total energy: -790.559303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.559303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.159303 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -196.346 Base-Backbone interact. energy: -2.057 local terms energy: -233.901478 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -710.089069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.089069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689069 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -187.047 Base-Backbone interact. energy: -0.281 local terms energy: -212.763802 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -38.924 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: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -711.301909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.301909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301909 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -185.681 Base-Backbone interact. energy: 0.626 local terms energy: -204.575208 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -617.472435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.472435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.272435 (E_RNA) where: Base-Base interactions energy: -330.939 where: short stacking energy: -142.504 Base-Backbone interact. energy: -1.392 local terms energy: -178.941456 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -598.377599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.377599 (E_RNA) where: Base-Base interactions energy: -331.571 where: short stacking energy: -130.481 Base-Backbone interact. energy: 2.292 local terms energy: -161.097940 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1019.528473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.528473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.328473 (E_RNA) where: Base-Base interactions energy: -610.406 where: short stacking energy: -299.956 Base-Backbone interact. energy: 0.211 local terms energy: -303.133136 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -993.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.044911 (E_RNA) where: Base-Base interactions energy: -590.687 where: short stacking energy: -271.533 Base-Backbone interact. energy: -0.040 local terms energy: -294.317839 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -982.511186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.511186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.511186 (E_RNA) where: Base-Base interactions energy: -589.027 where: short stacking energy: -282.515 Base-Backbone interact. energy: -1.183 local terms energy: -284.301284 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -944.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.678276 (E_RNA) where: Base-Base interactions energy: -558.053 where: short stacking energy: -266.096 Base-Backbone interact. energy: -0.696 local terms energy: -279.928853 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -80.175 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -849.284777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.284777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.084777 (E_RNA) where: Base-Base interactions energy: -482.989 where: short stacking energy: -227.653 Base-Backbone interact. energy: 0.872 local terms energy: -260.967088 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -798.622246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.622246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.422246 (E_RNA) where: Base-Base interactions energy: -462.716 where: short stacking energy: -217.035 Base-Backbone interact. energy: -0.816 local terms energy: -228.890911 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -55.899 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -747.252080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.252080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.252080 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -207.144 Base-Backbone interact. energy: 0.880 local terms energy: -236.969261 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -53.092 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -653.199706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.199706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799706 (E_RNA) where: Base-Base interactions energy: -349.415 where: short stacking energy: -153.786 Base-Backbone interact. energy: -1.850 local terms energy: -197.535167 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -27.161 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -709.180966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.180966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180966 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -171.142 Base-Backbone interact. energy: 0.935 local terms energy: -215.982808 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -42.652 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -679.576844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.576844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776844 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -171.362 Base-Backbone interact. energy: -1.204 local terms energy: -201.566169 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -42.697 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1002.073933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.073933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.073933 (E_RNA) where: Base-Base interactions energy: -610.146 where: short stacking energy: -286.469 Base-Backbone interact. energy: -0.412 local terms energy: -283.516456 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -84.667 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -965.820222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.820222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.820222 (E_RNA) where: Base-Base interactions energy: -558.220 where: short stacking energy: -260.541 Base-Backbone interact. energy: -0.958 local terms energy: -298.642998 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -969.525284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.525284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.525284 (E_RNA) where: Base-Base interactions energy: -570.306 where: short stacking energy: -273.924 Base-Backbone interact. energy: -0.109 local terms energy: -291.110098 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -952.470209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.470209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.470209 (E_RNA) where: Base-Base interactions energy: -566.875 where: short stacking energy: -260.330 Base-Backbone interact. energy: 1.500 local terms energy: -279.095736 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -76.823 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -864.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.186402 (E_RNA) where: Base-Base interactions energy: -483.887 where: short stacking energy: -242.204 Base-Backbone interact. energy: -1.394 local terms energy: -278.905882 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -70.740 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -786.178071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.178071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.978071 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -211.174 Base-Backbone interact. energy: -2.616 local terms energy: -241.467180 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -57.334 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -757.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.055959 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -197.482 Base-Backbone interact. energy: 0.319 local terms energy: -227.006643 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -47.273 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -644.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087138 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -159.282 Base-Backbone interact. energy: -1.296 local terms energy: -172.908265 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -694.363229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363229 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.453 local terms energy: -226.208876 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -658.985598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.985598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.985598 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.188 local terms energy: -191.368937 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1013.011340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.011340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.011340 (E_RNA) where: Base-Base interactions energy: -601.538 where: short stacking energy: -290.067 Base-Backbone interact. energy: 0.867 local terms energy: -304.340391 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -975.624037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.624037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.624037 (E_RNA) where: Base-Base interactions energy: -582.176 where: short stacking energy: -285.441 Base-Backbone interact. energy: -0.877 local terms energy: -284.571153 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -980.706696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.706696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.306696 (E_RNA) where: Base-Base interactions energy: -581.288 where: short stacking energy: -285.803 Base-Backbone interact. energy: -0.495 local terms energy: -294.523697 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -83.397 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -937.647858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.647858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.447858 (E_RNA) where: Base-Base interactions energy: -563.431 where: short stacking energy: -253.697 Base-Backbone interact. energy: 0.260 local terms energy: -268.276790 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -876.651134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.651134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.651134 (E_RNA) where: Base-Base interactions energy: -500.707 where: short stacking energy: -234.330 Base-Backbone interact. energy: -0.416 local terms energy: -267.528601 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -70.491 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: 465 Temperature: 1.150000 Total energy: -782.111854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.111854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.111854 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -211.939 Base-Backbone interact. energy: -0.161 local terms energy: -235.438315 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -53.606 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: 465 Temperature: 1.200000 Total energy: -774.072052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.072052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.872052 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -198.482 Base-Backbone interact. energy: -0.607 local terms energy: -241.010767 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -51.403 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -701.876900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.876900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876900 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -176.712 Base-Backbone interact. energy: -0.784 local terms energy: -217.709625 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -638.769980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.769980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.169980 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -151.736 Base-Backbone interact. energy: -1.001 local terms energy: -189.818148 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -641.976632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.976632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176632 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.109 local terms energy: -188.863881 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -27.456 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1011.843580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.843580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.643580 (E_RNA) where: Base-Base interactions energy: -599.347 where: short stacking energy: -291.441 Base-Backbone interact. energy: -0.064 local terms energy: -306.232119 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -86.428 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -995.784590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.784590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.784590 (E_RNA) where: Base-Base interactions energy: -586.336 where: short stacking energy: -283.793 Base-Backbone interact. energy: 0.199 local terms energy: -301.646906 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -83.358 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -969.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.967741 (E_RNA) where: Base-Base interactions energy: -581.568 where: short stacking energy: -255.799 Base-Backbone interact. energy: -0.296 local terms energy: -280.102904 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -948.611395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.611395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.411395 (E_RNA) where: Base-Base interactions energy: -571.365 where: short stacking energy: -260.693 Base-Backbone interact. energy: -1.084 local terms energy: -269.962659 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -872.425964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.425964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.425964 (E_RNA) where: Base-Base interactions energy: -501.654 where: short stacking energy: -238.568 Base-Backbone interact. energy: -0.470 local terms energy: -262.301696 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -74.031 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: 466 Temperature: 1.150000 Total energy: -778.049651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.049651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.049651 (E_RNA) where: Base-Base interactions energy: -446.124 where: short stacking energy: -213.811 Base-Backbone interact. energy: 1.691 local terms energy: -225.616891 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -58.366 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -728.066591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.066591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866591 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -177.474 Base-Backbone interact. energy: 1.462 local terms energy: -201.638062 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -37.456 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -716.439907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.439907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.039907 (E_RNA) where: Base-Base interactions energy: -384.189 where: short stacking energy: -165.245 Base-Backbone interact. energy: -1.262 local terms energy: -226.589095 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -46.399 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -662.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354511 (E_RNA) where: Base-Base interactions energy: -366.402 where: short stacking energy: -159.760 Base-Backbone interact. energy: 0.645 local terms energy: -188.597017 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -22.031 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: 466 Temperature: 1.350000 Total energy: -629.261949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.261949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661949 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -146.014 Base-Backbone interact. energy: 1.975 local terms energy: -187.911578 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1011.166181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.166181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.166181 (E_RNA) where: Base-Base interactions energy: -607.445 where: short stacking energy: -288.906 Base-Backbone interact. energy: -0.895 local terms energy: -294.825918 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -975.496640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.496640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.496640 (E_RNA) where: Base-Base interactions energy: -575.590 where: short stacking energy: -268.475 Base-Backbone interact. energy: -0.748 local terms energy: -291.158236 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -82.351 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -977.127384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.127384 (E_RNA) where: Base-Base interactions energy: -584.733 where: short stacking energy: -268.372 Base-Backbone interact. energy: -1.301 local terms energy: -283.093453 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -82.069 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -955.485844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.485844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.285844 (E_RNA) where: Base-Base interactions energy: -575.426 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.110 local terms energy: -273.750182 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -864.022350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.022350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.822350 (E_RNA) where: Base-Base interactions energy: -508.291 where: short stacking energy: -245.446 Base-Backbone interact. energy: -0.944 local terms energy: -248.587632 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -784.492244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.492244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.292244 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -217.842 Base-Backbone interact. energy: 3.469 local terms energy: -250.937274 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -699.167621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.167621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567621 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.469 local terms energy: -203.838374 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -711.005431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.005431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805431 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -167.786 Base-Backbone interact. energy: -1.815 local terms energy: -206.149717 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -683.722325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.722325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522325 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.576 local terms energy: -206.174043 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -32.750 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: 467 Temperature: 1.350000 Total energy: -637.650434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.650434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650434 (E_RNA) where: Base-Base interactions energy: -331.074 where: short stacking energy: -148.076 Base-Backbone interact. energy: -1.441 local terms energy: -197.135387 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1010.467927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.467927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.267927 (E_RNA) where: Base-Base interactions energy: -620.125 where: short stacking energy: -306.477 Base-Backbone interact. energy: 2.170 local terms energy: -286.312996 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -86.381 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -996.640503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.640503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.640503 (E_RNA) where: Base-Base interactions energy: -591.636 where: short stacking energy: -274.719 Base-Backbone interact. energy: -0.814 local terms energy: -296.190390 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -87.338 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -971.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.755160 (E_RNA) where: Base-Base interactions energy: -580.652 where: short stacking energy: -259.561 Base-Backbone interact. energy: -1.501 local terms energy: -281.602318 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -944.189088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.189088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.189088 (E_RNA) where: Base-Base interactions energy: -569.050 where: short stacking energy: -260.529 Base-Backbone interact. energy: -1.674 local terms energy: -265.464332 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -82.998 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: 468 Temperature: 1.100000 Total energy: -774.128569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.128569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.928569 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -202.895 Base-Backbone interact. energy: 2.448 local terms energy: -244.484017 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -845.578163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.578163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.378163 (E_RNA) where: Base-Base interactions energy: -472.116 where: short stacking energy: -223.615 Base-Backbone interact. energy: -1.053 local terms energy: -266.208956 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -68.099 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: 468 Temperature: 1.200000 Total energy: -738.795477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.795477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.795477 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -178.282 Base-Backbone interact. energy: 1.362 local terms energy: -229.737831 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -48.815 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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -687.764892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.764892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764892 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -153.994 Base-Backbone interact. energy: 0.393 local terms energy: -216.964518 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -679.319442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.319442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119442 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -152.960 Base-Backbone interact. energy: 0.547 local terms energy: -207.426133 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -34.280 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: 468 Temperature: 1.350000 Total energy: -629.538251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.538251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138251 (E_RNA) where: Base-Base interactions energy: -336.132 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.370 local terms energy: -188.636025 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -31.369 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1014.088317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.088317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.088317 (E_RNA) where: Base-Base interactions energy: -614.358 where: short stacking energy: -296.027 Base-Backbone interact. energy: -2.591 local terms energy: -289.139515 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -994.048259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.048259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.048259 (E_RNA) where: Base-Base interactions energy: -594.365 where: short stacking energy: -287.671 Base-Backbone interact. energy: 0.802 local terms energy: -292.485228 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -970.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.573985 (E_RNA) where: Base-Base interactions energy: -584.153 where: short stacking energy: -265.196 Base-Backbone interact. energy: -1.317 local terms energy: -281.104371 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -956.705499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.705499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.705499 (E_RNA) where: Base-Base interactions energy: -561.684 where: short stacking energy: -272.924 Base-Backbone interact. energy: 1.565 local terms energy: -288.587214 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -84.359 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: 469 Temperature: 1.100000 Total energy: -783.965793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.965793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.965793 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -212.211 Base-Backbone interact. energy: 0.678 local terms energy: -232.094026 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -55.072 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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -834.133789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.133789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.533789 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -237.656 Base-Backbone interact. energy: 1.106 local terms energy: -265.613178 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -73.972 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -737.654545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.654545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.654545 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -194.564 Base-Backbone interact. energy: 0.605 local terms energy: -215.035440 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -48.294 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -745.615282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.615282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.615282 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -184.510 Base-Backbone interact. energy: 0.425 local terms energy: -231.037011 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -692.280765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.280765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680765 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -182.349 Base-Backbone interact. energy: 0.165 local terms energy: -206.342051 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -645.003747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.003747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.403747 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.262 local terms energy: -191.445278 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1008.448581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.448581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.448581 (E_RNA) where: Base-Base interactions energy: -603.006 where: short stacking energy: -291.425 Base-Backbone interact. energy: -0.441 local terms energy: -297.001921 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -986.815493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.815493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.815493 (E_RNA) where: Base-Base interactions energy: -589.392 where: short stacking energy: -279.718 Base-Backbone interact. energy: 0.683 local terms energy: -290.106433 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -962.161070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.161070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.761070 (E_RNA) where: Base-Base interactions energy: -569.443 where: short stacking energy: -267.389 Base-Backbone interact. energy: -0.563 local terms energy: -287.754555 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -82.558 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -963.443315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.843315 (E_RNA) where: Base-Base interactions energy: -566.945 where: short stacking energy: -258.306 Base-Backbone interact. energy: -0.680 local terms energy: -293.218473 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -79.272 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -887.207244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.207244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.807244 (E_RNA) where: Base-Base interactions energy: -513.213 where: short stacking energy: -244.526 Base-Backbone interact. energy: 2.038 local terms energy: -271.632988 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -65.988 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -773.241447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.241447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.641447 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -212.791 Base-Backbone interact. energy: 0.586 local terms energy: -238.885583 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -723.623338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.623338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.223338 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.238 local terms energy: -223.205859 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -47.755 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -700.251487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.251487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851487 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -184.320 Base-Backbone interact. energy: -1.635 local terms energy: -216.100824 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -42.534 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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -657.253239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.253239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653239 (E_RNA) where: Base-Base interactions energy: -365.141 where: short stacking energy: -152.268 Base-Backbone interact. energy: -3.128 local terms energy: -186.384193 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -622.517265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.517265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.117265 (E_RNA) where: Base-Base interactions energy: -355.586 where: short stacking energy: -138.983 Base-Backbone interact. energy: 2.781 local terms energy: -165.312491 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -21.614 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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -994.362784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.362784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.362784 (E_RNA) where: Base-Base interactions energy: -584.334 where: short stacking energy: -274.157 Base-Backbone interact. energy: -1.421 local terms energy: -300.607911 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -79.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -988.103447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.103447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.103447 (E_RNA) where: Base-Base interactions energy: -590.100 where: short stacking energy: -292.478 Base-Backbone interact. energy: -1.309 local terms energy: -288.694288 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -84.623 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -970.225224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.225224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.225224 (E_RNA) where: Base-Base interactions energy: -565.459 where: short stacking energy: -268.276 Base-Backbone interact. energy: -0.884 local terms energy: -295.882585 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -973.948735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.948735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.948735 (E_RNA) where: Base-Base interactions energy: -586.478 where: short stacking energy: -277.646 Base-Backbone interact. energy: -1.171 local terms energy: -278.299962 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -88.654 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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -853.797387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.797387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.797387 (E_RNA) where: Base-Base interactions energy: -483.410 where: short stacking energy: -221.390 Base-Backbone interact. energy: -0.222 local terms energy: -262.165987 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -68.881 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: 471 Temperature: 1.150000 Total energy: -767.991428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.991428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.591428 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -204.007 Base-Backbone interact. energy: -2.341 local terms energy: -226.507363 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -52.256 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -740.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.293290 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -183.756 Base-Backbone interact. energy: -1.434 local terms energy: -217.762249 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -46.626 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -681.616601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.616601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016601 (E_RNA) where: Base-Base interactions energy: -360.433 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.723 local terms energy: -217.861444 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -33.217 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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -681.983323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.983323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383323 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -185.737 Base-Backbone interact. energy: 3.021 local terms energy: -198.997317 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -628.700985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.700985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100985 (E_RNA) where: Base-Base interactions energy: -355.876 where: short stacking energy: -147.457 Base-Backbone interact. energy: 2.570 local terms energy: -172.795412 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -996.791521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.791521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.591521 (E_RNA) where: Base-Base interactions energy: -583.463 where: short stacking energy: -281.211 Base-Backbone interact. energy: 0.603 local terms energy: -307.731382 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -84.654 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -971.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.203911 (E_RNA) where: Base-Base interactions energy: -569.648 where: short stacking energy: -264.671 Base-Backbone interact. energy: -1.295 local terms energy: -296.261385 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -82.564 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -982.846261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.846261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.846261 (E_RNA) where: Base-Base interactions energy: -589.635 where: short stacking energy: -271.103 Base-Backbone interact. energy: -1.134 local terms energy: -284.077139 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -88.320 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -956.578768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.378768 (E_RNA) where: Base-Base interactions energy: -574.142 where: short stacking energy: -271.856 Base-Backbone interact. energy: 3.625 local terms energy: -279.861518 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -866.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.035289 (E_RNA) where: Base-Base interactions energy: -494.644 where: short stacking energy: -240.527 Base-Backbone interact. energy: -0.306 local terms energy: -265.085719 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -745.655865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.655865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.255865 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -178.782 Base-Backbone interact. energy: 1.752 local terms energy: -227.193149 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -40.789 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -736.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.556083 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -180.805 Base-Backbone interact. energy: -0.564 local terms energy: -222.750005 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -40.916 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: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -682.933123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.933123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333123 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -172.045 Base-Backbone interact. energy: 0.986 local terms energy: -199.012151 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -30.801 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -674.347325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347325 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -175.109 Base-Backbone interact. energy: 2.014 local terms energy: -192.137908 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -42.003 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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -659.302157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.302157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302157 (E_RNA) where: Base-Base interactions energy: -344.661 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.751 local terms energy: -205.890049 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1014.962627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.962627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.962627 (E_RNA) where: Base-Base interactions energy: -602.696 where: short stacking energy: -297.102 Base-Backbone interact. energy: -1.455 local terms energy: -302.811272 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -995.835256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.835256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.835256 (E_RNA) where: Base-Base interactions energy: -574.792 where: short stacking energy: -264.636 Base-Backbone interact. energy: -1.311 local terms energy: -311.732286 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -86.901 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -950.268206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.268206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.068206 (E_RNA) where: Base-Base interactions energy: -566.924 where: short stacking energy: -271.004 Base-Backbone interact. energy: 0.074 local terms energy: -277.218495 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -81.485 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: 473 Temperature: 1.050000 Total energy: -951.088025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.088025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.888025 (E_RNA) where: Base-Base interactions energy: -563.724 where: short stacking energy: -262.672 Base-Backbone interact. energy: -1.156 local terms energy: -280.007998 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -891.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.385170 (E_RNA) where: Base-Base interactions energy: -544.622 where: short stacking energy: -252.812 Base-Backbone interact. energy: -0.765 local terms energy: -241.998164 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -76.901 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -733.881151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.881151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.881151 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -183.886 Base-Backbone interact. energy: -0.397 local terms energy: -238.464499 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -42.761 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -758.599863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.599863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.599863 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -185.466 Base-Backbone interact. energy: 1.324 local terms energy: -225.227916 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -45.428 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -708.133033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.133033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933033 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.295 local terms energy: -218.729902 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -39.916 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: 473 Temperature: 1.300000 Total energy: -692.826801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.826801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426801 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -180.656 Base-Backbone interact. energy: 3.245 local terms energy: -196.977102 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.188 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: 473 Temperature: 1.350000 Total energy: -654.708127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.708127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.308127 (E_RNA) where: Base-Base interactions energy: -345.043 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.072 local terms energy: -205.193122 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -38.160 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1009.064138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.064138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.064138 (E_RNA) where: Base-Base interactions energy: -592.595 where: short stacking energy: -286.422 Base-Backbone interact. energy: 4.147 local terms energy: -312.616735 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -87.933 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -991.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.993099 (E_RNA) where: Base-Base interactions energy: -583.710 where: short stacking energy: -278.835 Base-Backbone interact. energy: -0.597 local terms energy: -299.685498 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -961.549863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.549863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.149863 (E_RNA) where: Base-Base interactions energy: -558.969 where: short stacking energy: -254.529 Base-Backbone interact. energy: -0.219 local terms energy: -297.962224 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -946.412866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.412866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.212866 (E_RNA) where: Base-Base interactions energy: -555.872 where: short stacking energy: -263.590 Base-Backbone interact. energy: -0.529 local terms energy: -283.811213 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -82.844 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -896.825006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.825006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.425006 (E_RNA) where: Base-Base interactions energy: -533.260 where: short stacking energy: -243.580 Base-Backbone interact. energy: -1.278 local terms energy: -257.887647 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -72.278 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: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -717.420786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.420786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220786 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -193.613 Base-Backbone interact. energy: 0.914 local terms energy: -212.987118 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.103 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -756.609414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.609414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.409414 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.295 local terms energy: -225.275245 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -34.809 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -678.073023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873023 (E_RNA) where: Base-Base interactions energy: -368.364 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.358 local terms energy: -203.151540 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -34.749 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: 474 Temperature: 1.300000 Total energy: -669.179326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179326 (E_RNA) where: Base-Base interactions energy: -356.229 where: short stacking energy: -147.530 Base-Backbone interact. energy: -2.198 local terms energy: -202.752258 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -23.400 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -658.812757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.812757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412757 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -159.134 Base-Backbone interact. energy: -1.067 local terms energy: -200.561830 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -32.913 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1010.513813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.513813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.313813 (E_RNA) where: Base-Base interactions energy: -601.994 where: short stacking energy: -295.659 Base-Backbone interact. energy: -0.263 local terms energy: -302.056828 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -986.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.897280 (E_RNA) where: Base-Base interactions energy: -589.066 where: short stacking energy: -276.544 Base-Backbone interact. energy: -0.311 local terms energy: -290.519593 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -978.139566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.139566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.139566 (E_RNA) where: Base-Base interactions energy: -578.562 where: short stacking energy: -274.202 Base-Backbone interact. energy: -1.882 local terms energy: -289.695577 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -949.919965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.919965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.719965 (E_RNA) where: Base-Base interactions energy: -580.540 where: short stacking energy: -260.400 Base-Backbone interact. energy: -0.720 local terms energy: -262.459467 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -76.968 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -922.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.106340 (E_RNA) where: Base-Base interactions energy: -538.860 where: short stacking energy: -254.600 Base-Backbone interact. energy: 0.938 local terms energy: -276.184594 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -78.433 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: 475 Temperature: 1.150000 Total energy: -752.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.520627 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -179.165 Base-Backbone interact. energy: 4.164 local terms energy: -229.676733 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -712.712343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.712343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312343 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -189.667 Base-Backbone interact. energy: 1.989 local terms energy: -212.052421 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -44.147 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -660.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813417 (E_RNA) where: Base-Base interactions energy: -358.588 where: short stacking energy: -160.791 Base-Backbone interact. energy: 1.139 local terms energy: -196.363962 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -32.068 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: 475 Temperature: 1.300000 Total energy: -657.373426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.373426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173426 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.029 local terms energy: -185.760685 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -37.455 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -637.796628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.796628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796628 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.431 local terms energy: -164.237850 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1018.087176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.087176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.087176 (E_RNA) where: Base-Base interactions energy: -612.654 where: short stacking energy: -296.631 Base-Backbone interact. energy: 0.413 local terms energy: -297.846353 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -81.570 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -984.869994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.869994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.669994 (E_RNA) where: Base-Base interactions energy: -584.662 where: short stacking energy: -276.922 Base-Backbone interact. energy: -0.568 local terms energy: -293.440293 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -86.790 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -993.060978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.060978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.060978 (E_RNA) where: Base-Base interactions energy: -578.791 where: short stacking energy: -266.545 Base-Backbone interact. energy: -1.023 local terms energy: -305.246279 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -955.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.335686 (E_RNA) where: Base-Base interactions energy: -570.033 where: short stacking energy: -255.749 Base-Backbone interact. energy: -1.225 local terms energy: -280.077762 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -77.392 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -908.145760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.145760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.945760 (E_RNA) where: Base-Base interactions energy: -533.524 where: short stacking energy: -257.957 Base-Backbone interact. energy: -0.502 local terms energy: -267.918898 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -79.716 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -740.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.274626 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.971 local terms energy: -219.423340 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -705.762630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.762630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762630 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.910 local terms energy: -216.531898 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -42.688 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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -674.791742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.791742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591742 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -155.941 Base-Backbone interact. energy: 0.737 local terms energy: -204.354772 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -657.433201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.433201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233201 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.291 local terms energy: -177.948520 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -32.541 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -634.019011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.019011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819011 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -151.608 Base-Backbone interact. energy: -1.524 local terms energy: -186.616961 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1015.885461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.885461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.885461 (E_RNA) where: Base-Base interactions energy: -600.633 where: short stacking energy: -273.369 Base-Backbone interact. energy: 0.449 local terms energy: -307.701293 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -992.539139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.539139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.539139 (E_RNA) where: Base-Base interactions energy: -579.781 where: short stacking energy: -257.425 Base-Backbone interact. energy: 1.045 local terms energy: -305.803358 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -83.822 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -980.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.190261 (E_RNA) where: Base-Base interactions energy: -575.474 where: short stacking energy: -268.387 Base-Backbone interact. energy: -1.164 local terms energy: -297.552561 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -89.391 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -945.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.023451 (E_RNA) where: Base-Base interactions energy: -559.342 where: short stacking energy: -248.743 Base-Backbone interact. energy: -1.623 local terms energy: -276.058863 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -73.611 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -900.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.672111 (E_RNA) where: Base-Base interactions energy: -525.882 where: short stacking energy: -258.586 Base-Backbone interact. energy: 0.801 local terms energy: -267.591674 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -725.993156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.793156 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -191.478 Base-Backbone interact. energy: -0.912 local terms energy: -213.279018 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -43.799 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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -734.583015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.583015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.583015 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -182.023 Base-Backbone interact. energy: 1.817 local terms energy: -218.445584 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -41.799 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: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -671.923456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523456 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.743 local terms energy: -193.984974 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -30.575 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -640.635569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235569 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -144.973 Base-Backbone interact. energy: -1.591 local terms energy: -187.649131 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -20.483 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -652.423303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.423303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223303 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -143.165 Base-Backbone interact. energy: 1.890 local terms energy: -205.211495 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -23.596 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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1015.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.400921 (E_RNA) where: Base-Base interactions energy: -601.359 where: short stacking energy: -274.073 Base-Backbone interact. energy: -0.544 local terms energy: -307.497670 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -90.570 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1016.875166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.875166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.675166 (E_RNA) where: Base-Base interactions energy: -598.951 where: short stacking energy: -296.812 Base-Backbone interact. energy: -1.143 local terms energy: -310.580646 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -91.423 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -976.801568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.801568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.801568 (E_RNA) where: Base-Base interactions energy: -585.226 where: short stacking energy: -279.444 Base-Backbone interact. energy: -2.309 local terms energy: -281.266093 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -937.531049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.531049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.531049 (E_RNA) where: Base-Base interactions energy: -560.393 where: short stacking energy: -237.031 Base-Backbone interact. energy: -1.275 local terms energy: -267.863742 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -68.697 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -896.010721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.010721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.810721 (E_RNA) where: Base-Base interactions energy: -539.635 where: short stacking energy: -251.771 Base-Backbone interact. energy: -0.410 local terms energy: -249.765623 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -743.610816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.610816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610816 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -180.431 Base-Backbone interact. energy: 0.576 local terms energy: -233.166046 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -743.709088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.709088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.309088 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -188.081 Base-Backbone interact. energy: -1.279 local terms energy: -225.449259 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -44.545 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -646.727180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.727180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.527180 (E_RNA) where: Base-Base interactions energy: -337.319 where: short stacking energy: -137.601 Base-Backbone interact. energy: 1.246 local terms energy: -204.454499 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -26.764 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -663.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778953 (E_RNA) where: Base-Base interactions energy: -344.950 where: short stacking energy: -149.749 Base-Backbone interact. energy: 0.285 local terms energy: -211.114134 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -33.028 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -621.725019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.725019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.325019 (E_RNA) where: Base-Base interactions energy: -328.709 where: short stacking energy: -131.743 Base-Backbone interact. energy: 3.117 local terms energy: -191.732756 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -18.925 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1010.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.226063 (E_RNA) where: Base-Base interactions energy: -602.067 where: short stacking energy: -269.147 Base-Backbone interact. energy: -0.886 local terms energy: -301.273055 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -994.301503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.301503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.101503 (E_RNA) where: Base-Base interactions energy: -593.066 where: short stacking energy: -280.053 Base-Backbone interact. energy: -0.432 local terms energy: -294.603425 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -87.306 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -976.696562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.696562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.696562 (E_RNA) where: Base-Base interactions energy: -581.020 where: short stacking energy: -275.108 Base-Backbone interact. energy: -0.683 local terms energy: -286.993581 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -916.919879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.919879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.519879 (E_RNA) where: Base-Base interactions energy: -540.723 where: short stacking energy: -248.808 Base-Backbone interact. energy: -2.909 local terms energy: -268.887997 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -59.473 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -896.080030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.080030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.880030 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -247.379 Base-Backbone interact. energy: -0.015 local terms energy: -270.292676 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -76.992 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -753.926569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.926569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.926569 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -196.872 Base-Backbone interact. energy: -0.415 local terms energy: -222.951915 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -48.883 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -715.964699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.964699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564699 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -182.645 Base-Backbone interact. energy: -1.761 local terms energy: -225.410119 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -664.102857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.102857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102857 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -141.153 Base-Backbone interact. energy: -1.107 local terms energy: -192.295206 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -642.585008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.585008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585008 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -156.696 Base-Backbone interact. energy: 2.244 local terms energy: -192.667477 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -34.680 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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -640.919786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.919786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719786 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -150.338 Base-Backbone interact. energy: -1.024 local terms energy: -195.352918 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -34.309 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1018.658499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.658499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.658499 (E_RNA) where: Base-Base interactions energy: -609.041 where: short stacking energy: -281.896 Base-Backbone interact. energy: -2.158 local terms energy: -299.459519 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -78.875 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1004.378743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.378743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.378743 (E_RNA) where: Base-Base interactions energy: -593.851 where: short stacking energy: -279.925 Base-Backbone interact. energy: -1.161 local terms energy: -301.366040 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -90.332 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -969.630204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.630204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.230204 (E_RNA) where: Base-Base interactions energy: -574.236 where: short stacking energy: -264.474 Base-Backbone interact. energy: 0.564 local terms energy: -291.558806 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -81.432 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -934.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.206720 (E_RNA) where: Base-Base interactions energy: -545.491 where: short stacking energy: -245.513 Base-Backbone interact. energy: -2.658 local terms energy: -278.057311 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -69.677 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -904.569014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.569014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.569014 (E_RNA) where: Base-Base interactions energy: -542.158 where: short stacking energy: -254.513 Base-Backbone interact. energy: 1.297 local terms energy: -255.708054 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -770.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.033612 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -207.007 Base-Backbone interact. energy: 0.715 local terms energy: -233.418955 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -718.015366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.015366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.015366 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -169.026 Base-Backbone interact. energy: 0.039 local terms energy: -239.614818 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -45.501 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: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -684.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474076 (E_RNA) where: Base-Base interactions energy: -362.879 where: short stacking energy: -162.932 Base-Backbone interact. energy: 0.119 local terms energy: -215.714517 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -37.936 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: 480 Temperature: 1.300000 Total energy: -658.449638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.449638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249638 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -147.440 Base-Backbone interact. energy: 1.412 local terms energy: -191.570081 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -25.994 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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -613.796503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396503 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.747 local terms energy: -183.285264 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -17.379 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1019.435280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.435280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.435280 (E_RNA) where: Base-Base interactions energy: -606.841 where: short stacking energy: -269.901 Base-Backbone interact. energy: -0.960 local terms energy: -303.633608 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -87.171 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -996.357521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.357521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.357521 (E_RNA) where: Base-Base interactions energy: -589.499 where: short stacking energy: -285.393 Base-Backbone interact. energy: -0.756 local terms energy: -298.102624 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -964.280202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.280202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.280202 (E_RNA) where: Base-Base interactions energy: -572.988 where: short stacking energy: -252.215 Base-Backbone interact. energy: -0.696 local terms energy: -282.596253 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -933.357618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.357618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.157618 (E_RNA) where: Base-Base interactions energy: -550.803 where: short stacking energy: -256.727 Base-Backbone interact. energy: -2.519 local terms energy: -273.835156 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -69.327 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -914.107041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.107041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.907041 (E_RNA) where: Base-Base interactions energy: -530.354 where: short stacking energy: -253.347 Base-Backbone interact. energy: -0.088 local terms energy: -277.465358 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -745.713962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.713962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.513962 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -196.099 Base-Backbone interact. energy: -2.158 local terms energy: -224.688665 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -723.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151628 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -178.468 Base-Backbone interact. energy: 0.327 local terms energy: -226.565639 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -46.364 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -678.314190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.314190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114190 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.330 local terms energy: -209.457059 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -30.072 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -666.656682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.656682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.656682 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.421 local terms energy: -190.894950 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.005 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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -598.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093796 (E_RNA) where: Base-Base interactions energy: -310.056 where: short stacking energy: -114.673 Base-Backbone interact. energy: 0.583 local terms energy: -182.621008 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -18.075 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1017.118104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.118104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.118104 (E_RNA) where: Base-Base interactions energy: -611.740 where: short stacking energy: -278.954 Base-Backbone interact. energy: -0.345 local terms energy: -297.032820 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -85.931 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -996.757462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.757462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.557462 (E_RNA) where: Base-Base interactions energy: -590.299 where: short stacking energy: -281.964 Base-Backbone interact. energy: -0.451 local terms energy: -299.807236 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -87.815 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -978.212277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.212277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.012277 (E_RNA) where: Base-Base interactions energy: -591.310 where: short stacking energy: -278.600 Base-Backbone interact. energy: -1.328 local terms energy: -279.374243 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -76.347 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -919.884772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.884772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.684772 (E_RNA) where: Base-Base interactions energy: -558.825 where: short stacking energy: -255.715 Base-Backbone interact. energy: 0.658 local terms energy: -255.517632 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -913.237504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.237504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.037504 (E_RNA) where: Base-Base interactions energy: -535.683 where: short stacking energy: -252.704 Base-Backbone interact. energy: -0.701 local terms energy: -270.653109 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -756.865758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.865758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.465758 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -203.869 Base-Backbone interact. energy: -1.176 local terms energy: -230.928910 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -52.791 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -692.720418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.720418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720418 (E_RNA) where: Base-Base interactions energy: -377.045 where: short stacking energy: -178.200 Base-Backbone interact. energy: 0.175 local terms energy: -207.849508 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -32.797 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -681.994031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.994031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594031 (E_RNA) where: Base-Base interactions energy: -362.712 where: short stacking energy: -165.436 Base-Backbone interact. energy: 0.387 local terms energy: -215.268757 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -626.677252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.677252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877252 (E_RNA) where: Base-Base interactions energy: -349.178 where: short stacking energy: -130.274 Base-Backbone interact. energy: -0.534 local terms energy: -176.165087 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -22.694 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -634.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.812894 (E_RNA) where: Base-Base interactions energy: -338.071 where: short stacking energy: -141.726 Base-Backbone interact. energy: 1.351 local terms energy: -191.092031 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -30.789 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1009.007496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.007496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.007496 (E_RNA) where: Base-Base interactions energy: -606.598 where: short stacking energy: -277.471 Base-Backbone interact. energy: -0.461 local terms energy: -293.948152 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -967.340766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.340766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.140766 (E_RNA) where: Base-Base interactions energy: -582.179 where: short stacking energy: -252.773 Base-Backbone interact. energy: -2.255 local terms energy: -276.706396 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -978.786549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.786549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.586549 (E_RNA) where: Base-Base interactions energy: -589.648 where: short stacking energy: -275.692 Base-Backbone interact. energy: 1.445 local terms energy: -284.383826 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -78.651 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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -947.811394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.811394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.411394 (E_RNA) where: Base-Base interactions energy: -568.510 where: short stacking energy: -254.410 Base-Backbone interact. energy: -0.787 local terms energy: -274.114396 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -77.002 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: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -906.174402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.174402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.974402 (E_RNA) where: Base-Base interactions energy: -539.389 where: short stacking energy: -257.650 Base-Backbone interact. energy: -0.742 local terms energy: -259.843447 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -748.734344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.734344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.534344 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -195.955 Base-Backbone interact. energy: 0.342 local terms energy: -225.168084 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -716.475437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.475437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.275437 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -194.544 Base-Backbone interact. energy: -1.559 local terms energy: -213.532475 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -46.287 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -660.633784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.633784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033784 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -160.881 Base-Backbone interact. energy: 4.217 local terms energy: -186.451716 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -29.512 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -665.288169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.288169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688169 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.780 local terms energy: -204.680899 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -640.744640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.744640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.344640 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.598 local terms energy: -195.568292 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.310 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1024.091595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.091595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.091595 (E_RNA) where: Base-Base interactions energy: -611.448 where: short stacking energy: -282.080 Base-Backbone interact. energy: -0.524 local terms energy: -304.120178 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -983.534026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.534026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.134026 (E_RNA) where: Base-Base interactions energy: -593.389 where: short stacking energy: -263.365 Base-Backbone interact. energy: -2.661 local terms energy: -283.084482 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -955.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.690482 (E_RNA) where: Base-Base interactions energy: -567.065 where: short stacking energy: -257.943 Base-Backbone interact. energy: -1.009 local terms energy: -281.616588 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -83.560 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -954.779566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.779566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.579566 (E_RNA) where: Base-Base interactions energy: -572.432 where: short stacking energy: -259.704 Base-Backbone interact. energy: 0.234 local terms energy: -276.381848 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -907.390904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.390904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.390904 (E_RNA) where: Base-Base interactions energy: -530.706 where: short stacking energy: -251.908 Base-Backbone interact. energy: 1.277 local terms energy: -269.961740 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -79.627 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: 484 Temperature: 1.150000 Total energy: -781.840903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.840903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.840903 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -208.663 Base-Backbone interact. energy: -0.319 local terms energy: -228.340433 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -57.488 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -676.534416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.534416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534416 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -155.060 Base-Backbone interact. energy: 0.991 local terms energy: -197.404082 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -29.759 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -733.201708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001708 (E_RNA) where: Base-Base interactions energy: -400.950 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.638 local terms energy: -225.413510 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -41.848 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -637.184117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.184117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784117 (E_RNA) where: Base-Base interactions energy: -349.043 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.840 local terms energy: -182.900669 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -18.400 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: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -647.442984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.442984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242984 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.128 local terms energy: -177.686386 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -35.542 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1009.594342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.594342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.594342 (E_RNA) where: Base-Base interactions energy: -611.666 where: short stacking energy: -266.479 Base-Backbone interact. energy: -0.718 local terms energy: -289.209535 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -991.152186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.152186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.152186 (E_RNA) where: Base-Base interactions energy: -598.687 where: short stacking energy: -264.743 Base-Backbone interact. energy: -2.255 local terms energy: -282.210650 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -981.084909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.084909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.284909 (E_RNA) where: Base-Base interactions energy: -583.866 where: short stacking energy: -281.545 Base-Backbone interact. energy: 1.666 local terms energy: -298.084676 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -83.494 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -951.879978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.879978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.879978 (E_RNA) where: Base-Base interactions energy: -559.514 where: short stacking energy: -267.828 Base-Backbone interact. energy: 1.448 local terms energy: -285.813663 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -76.974 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -864.442615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.442615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.442615 (E_RNA) where: Base-Base interactions energy: -486.944 where: short stacking energy: -240.522 Base-Backbone interact. energy: 0.215 local terms energy: -269.713933 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -67.928 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: 485 Temperature: 1.150000 Total energy: -749.575514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.575514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.975514 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -205.279 Base-Backbone interact. energy: -1.260 local terms energy: -231.861777 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -659.406437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.406437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406437 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -139.519 Base-Backbone interact. energy: 0.988 local terms energy: -218.134279 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -675.627028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.627028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227028 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -161.034 Base-Backbone interact. energy: 2.061 local terms energy: -211.288014 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -29.157 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -709.620658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.620658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420658 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -180.973 Base-Backbone interact. energy: 0.643 local terms energy: -219.459764 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -31.157 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -657.058092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.058092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058092 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -150.221 Base-Backbone interact. energy: 3.078 local terms energy: -200.469668 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -992.763490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.563490 (E_RNA) where: Base-Base interactions energy: -601.077 where: short stacking energy: -263.287 Base-Backbone interact. energy: -1.912 local terms energy: -283.573835 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1001.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.975314 (E_RNA) where: Base-Base interactions energy: -602.728 where: short stacking energy: -270.273 Base-Backbone interact. energy: -1.338 local terms energy: -289.909251 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -86.241 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -979.180276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.180276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.180276 (E_RNA) where: Base-Base interactions energy: -586.466 where: short stacking energy: -272.622 Base-Backbone interact. energy: -1.641 local terms energy: -283.073332 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -78.403 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -983.897388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.897388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.897388 (E_RNA) where: Base-Base interactions energy: -589.586 where: short stacking energy: -287.228 Base-Backbone interact. energy: -0.570 local terms energy: -285.741541 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -84.762 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -859.964062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.964062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.764062 (E_RNA) where: Base-Base interactions energy: -490.786 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.765 local terms energy: -262.213655 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -762.204337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.204337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.004337 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -177.288 Base-Backbone interact. energy: 1.424 local terms energy: -242.820433 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -37.943 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: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -725.509030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.509030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.509030 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -180.899 Base-Backbone interact. energy: 0.941 local terms energy: -209.004763 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -36.392 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -655.720529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.720529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720529 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.785 local terms energy: -198.916157 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -688.191697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.191697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991697 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -177.163 Base-Backbone interact. energy: -1.311 local terms energy: -202.676642 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -33.774 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: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -650.764530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.764530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364530 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -144.406 Base-Backbone interact. energy: 11.225 local terms energy: -182.577277 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -15.339 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1011.687683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.687683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.487683 (E_RNA) where: Base-Base interactions energy: -600.395 where: short stacking energy: -274.806 Base-Backbone interact. energy: -1.349 local terms energy: -303.743423 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -77.990 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1003.681074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.681074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.681074 (E_RNA) where: Base-Base interactions energy: -606.877 where: short stacking energy: -279.654 Base-Backbone interact. energy: -0.182 local terms energy: -288.622371 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -83.794 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -955.399421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.399421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.399421 (E_RNA) where: Base-Base interactions energy: -560.055 where: short stacking energy: -249.147 Base-Backbone interact. energy: 0.241 local terms energy: -287.585406 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -986.834425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.834425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.634425 (E_RNA) where: Base-Base interactions energy: -583.115 where: short stacking energy: -282.576 Base-Backbone interact. energy: 0.394 local terms energy: -297.913925 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -85.177 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -898.372922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.372922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.772922 (E_RNA) where: Base-Base interactions energy: -529.585 where: short stacking energy: -249.278 Base-Backbone interact. energy: -0.305 local terms energy: -265.882917 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -78.359 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: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -764.725274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.725274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.125274 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -190.045 Base-Backbone interact. energy: -0.422 local terms energy: -242.535414 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -698.478128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.478128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078128 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -162.964 Base-Backbone interact. energy: -1.108 local terms energy: -223.644875 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -37.477 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -703.680216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.680216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680216 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -183.209 Base-Backbone interact. energy: 3.492 local terms energy: -225.439448 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -647.960582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.960582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560582 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -129.370 Base-Backbone interact. energy: 7.073 local terms energy: -203.032874 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -31.858 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -676.086671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.086671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886671 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -175.175 Base-Backbone interact. energy: 1.902 local terms energy: -194.205502 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.839 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1030.517559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.517559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.317559 (E_RNA) where: Base-Base interactions energy: -616.673 where: short stacking energy: -283.684 Base-Backbone interact. energy: -1.165 local terms energy: -306.480016 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -84.116 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -976.258440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.258440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.058440 (E_RNA) where: Base-Base interactions energy: -583.538 where: short stacking energy: -267.526 Base-Backbone interact. energy: -2.340 local terms energy: -284.180253 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -970.202721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.202721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.002721 (E_RNA) where: Base-Base interactions energy: -586.627 where: short stacking energy: -278.294 Base-Backbone interact. energy: -1.832 local terms energy: -275.544139 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -80.115 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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -961.947498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.947498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.947498 (E_RNA) where: Base-Base interactions energy: -569.850 where: short stacking energy: -260.291 Base-Backbone interact. energy: -1.494 local terms energy: -282.603213 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -78.261 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -908.119909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.119909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.919909 (E_RNA) where: Base-Base interactions energy: -529.779 where: short stacking energy: -256.907 Base-Backbone interact. energy: 1.421 local terms energy: -273.562559 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -79.978 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -765.520932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.520932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.120932 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -190.007 Base-Backbone interact. energy: -1.907 local terms energy: -239.630125 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -45.359 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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -725.876735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.876735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.876735 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -190.571 Base-Backbone interact. energy: -1.014 local terms energy: -201.611435 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -37.000 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -708.245984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.245984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245984 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -183.537 Base-Backbone interact. energy: 6.502 local terms energy: -218.004495 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -637.833624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033624 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -159.943 Base-Backbone interact. energy: 0.489 local terms energy: -181.258868 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -30.622 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -674.087349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.087349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887349 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -154.237 Base-Backbone interact. energy: 0.547 local terms energy: -207.674349 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -34.284 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1017.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.581504 (E_RNA) where: Base-Base interactions energy: -615.352 where: short stacking energy: -283.443 Base-Backbone interact. energy: 0.928 local terms energy: -295.157787 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -988.325688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.325688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.125688 (E_RNA) where: Base-Base interactions energy: -583.862 where: short stacking energy: -271.998 Base-Backbone interact. energy: 1.108 local terms energy: -299.371071 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -975.557149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.557149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.557149 (E_RNA) where: Base-Base interactions energy: -583.495 where: short stacking energy: -253.197 Base-Backbone interact. energy: -2.018 local terms energy: -282.044178 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -76.002 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -922.501541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.501541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.501541 (E_RNA) where: Base-Base interactions energy: -531.102 where: short stacking energy: -243.444 Base-Backbone interact. energy: -1.192 local terms energy: -282.208037 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -74.466 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -937.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.092965 (E_RNA) where: Base-Base interactions energy: -547.036 where: short stacking energy: -257.561 Base-Backbone interact. energy: 1.138 local terms energy: -287.194881 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -83.072 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -775.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.851505 (E_RNA) where: Base-Base interactions energy: -447.865 where: short stacking energy: -198.884 Base-Backbone interact. energy: 0.073 local terms energy: -220.059264 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -42.590 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -713.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.441496 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -182.286 Base-Backbone interact. energy: -1.125 local terms energy: -217.999694 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -716.561405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.561405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561405 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -204.209 Base-Backbone interact. energy: -0.613 local terms energy: -199.757466 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -643.143843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.143843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.143843 (E_RNA) where: Base-Base interactions energy: -345.383 where: short stacking energy: -145.108 Base-Backbone interact. energy: 0.841 local terms energy: -190.602342 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -24.479 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -642.922922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.922922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322922 (E_RNA) where: Base-Base interactions energy: -342.722 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.397 local terms energy: -197.203637 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1010.258041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.258041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.258041 (E_RNA) where: Base-Base interactions energy: -619.598 where: short stacking energy: -285.476 Base-Backbone interact. energy: -1.583 local terms energy: -281.077108 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -976.860870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.860870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.660870 (E_RNA) where: Base-Base interactions energy: -589.162 where: short stacking energy: -275.584 Base-Backbone interact. energy: -1.221 local terms energy: -280.277060 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -980.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.170049 (E_RNA) where: Base-Base interactions energy: -572.018 where: short stacking energy: -249.140 Base-Backbone interact. energy: -1.423 local terms energy: -298.728719 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -900.240440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.240440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.240440 (E_RNA) where: Base-Base interactions energy: -512.656 where: short stacking energy: -236.437 Base-Backbone interact. energy: 0.397 local terms energy: -279.981395 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -74.293 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -922.056781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.056781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.856781 (E_RNA) where: Base-Base interactions energy: -543.522 where: short stacking energy: -247.222 Base-Backbone interact. energy: -1.522 local terms energy: -270.812872 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -78.094 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -766.871408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.871408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.871408 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -182.463 Base-Backbone interact. energy: 0.639 local terms energy: -238.446717 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -46.841 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -742.455079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.455079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.255079 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -208.322 Base-Backbone interact. energy: -1.339 local terms energy: -228.036271 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -54.925 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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -689.470588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.470588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270588 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -177.764 Base-Backbone interact. energy: -1.923 local terms energy: -189.098629 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -37.875 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: 490 Temperature: 1.300000 Total energy: -667.691208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.691208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291208 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.648 local terms energy: -192.462568 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -30.827 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: 490 Temperature: 1.350000 Total energy: -666.161141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.161141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961141 (E_RNA) where: Base-Base interactions energy: -349.511 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.844 local terms energy: -209.605988 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -39.982 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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1016.203673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.203673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.203673 (E_RNA) where: Base-Base interactions energy: -606.214 where: short stacking energy: -284.232 Base-Backbone interact. energy: -1.183 local terms energy: -300.806411 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1000.765646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.565646 (E_RNA) where: Base-Base interactions energy: -602.725 where: short stacking energy: -271.495 Base-Backbone interact. energy: -0.424 local terms energy: -291.416387 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -985.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.461157 (E_RNA) where: Base-Base interactions energy: -603.838 where: short stacking energy: -264.186 Base-Backbone interact. energy: -2.392 local terms energy: -276.230889 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -75.401 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -869.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.795127 (E_RNA) where: Base-Base interactions energy: -503.364 where: short stacking energy: -235.273 Base-Backbone interact. energy: -0.374 local terms energy: -258.056885 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -64.291 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: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -861.461804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.461804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.461804 (E_RNA) where: Base-Base interactions energy: -499.290 where: short stacking energy: -236.193 Base-Backbone interact. energy: -1.695 local terms energy: -252.476847 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -65.966 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: 491 Temperature: 1.150000 Total energy: -788.522845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.522845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.322845 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -199.969 Base-Backbone interact. energy: 0.552 local terms energy: -219.404528 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -717.306089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.306089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306089 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -180.763 Base-Backbone interact. energy: 5.080 local terms energy: -219.454783 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -44.163 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -703.007210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.007210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007210 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -178.836 Base-Backbone interact. energy: 1.696 local terms energy: -191.256220 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -661.821273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.821273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821273 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -164.965 Base-Backbone interact. energy: 0.633 local terms energy: -179.543197 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -648.057396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.057396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657396 (E_RNA) where: Base-Base interactions energy: -346.519 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.530 local terms energy: -196.608131 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -28.970 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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1021.498492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.498492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.098492 (E_RNA) where: Base-Base interactions energy: -622.391 where: short stacking energy: -289.815 Base-Backbone interact. energy: 1.442 local terms energy: -296.149716 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1015.719558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.719558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.719558 (E_RNA) where: Base-Base interactions energy: -615.229 where: short stacking energy: -293.030 Base-Backbone interact. energy: -1.230 local terms energy: -291.261361 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -86.674 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -962.442756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.442756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.442756 (E_RNA) where: Base-Base interactions energy: -571.005 where: short stacking energy: -261.655 Base-Backbone interact. energy: -1.037 local terms energy: -282.400906 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -47.894 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -891.905728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.905728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.705728 (E_RNA) where: Base-Base interactions energy: -520.028 where: short stacking energy: -249.839 Base-Backbone interact. energy: -1.291 local terms energy: -264.385928 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -808.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.342972 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -196.534 Base-Backbone interact. energy: -2.190 local terms energy: -237.706673 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -48.688 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: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -857.031009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.031009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.031009 (E_RNA) where: Base-Base interactions energy: -492.593 where: short stacking energy: -230.684 Base-Backbone interact. energy: 0.386 local terms energy: -256.823752 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -71.040 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: 492 Temperature: 1.200000 Total energy: -732.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186313 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -178.228 Base-Backbone interact. energy: -2.213 local terms energy: -202.841051 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -39.230 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -727.886812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.886812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.686812 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.961 local terms energy: -229.962087 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -671.100658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.100658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700658 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -152.951 Base-Backbone interact. energy: 5.657 local terms energy: -226.120390 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -648.443883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.443883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.443883 (E_RNA) where: Base-Base interactions energy: -346.924 where: short stacking energy: -146.078 Base-Backbone interact. energy: 1.326 local terms energy: -203.846075 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1013.155775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.155775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.955775 (E_RNA) where: Base-Base interactions energy: -600.413 where: short stacking energy: -286.764 Base-Backbone interact. energy: 0.140 local terms energy: -306.682873 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1001.366206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.366206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.966206 (E_RNA) where: Base-Base interactions energy: -597.096 where: short stacking energy: -289.071 Base-Backbone interact. energy: -1.242 local terms energy: -298.628462 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -89.557 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -974.121966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.121966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.121966 (E_RNA) where: Base-Base interactions energy: -590.859 where: short stacking energy: -268.829 Base-Backbone interact. energy: -2.542 local terms energy: -272.720676 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -899.060748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.060748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.060748 (E_RNA) where: Base-Base interactions energy: -527.118 where: short stacking energy: -246.602 Base-Backbone interact. energy: 2.018 local terms energy: -265.960744 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.043 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: 493 Temperature: 1.100000 Total energy: -840.218078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.218078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.018078 (E_RNA) where: Base-Base interactions energy: -479.344 where: short stacking energy: -220.879 Base-Backbone interact. energy: 1.792 local terms energy: -256.466299 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -860.020350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.020350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.820350 (E_RNA) where: Base-Base interactions energy: -511.906 where: short stacking energy: -230.167 Base-Backbone interact. energy: -1.293 local terms energy: -240.620958 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -61.282 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: 493 Temperature: 1.200000 Total energy: -745.396208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.396208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.196208 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -173.223 Base-Backbone interact. energy: -1.497 local terms energy: -234.767739 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -45.183 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -716.490767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.490767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490767 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.167 local terms energy: -207.215288 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -647.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.761294 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.078 local terms energy: -185.313978 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -610.576533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976533 (E_RNA) where: Base-Base interactions energy: -340.050 where: short stacking energy: -136.495 Base-Backbone interact. energy: 1.678 local terms energy: -169.604869 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1009.559777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.559777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.359777 (E_RNA) where: Base-Base interactions energy: -614.298 where: short stacking energy: -290.727 Base-Backbone interact. energy: -1.447 local terms energy: -287.615206 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1014.271122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.271122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.071122 (E_RNA) where: Base-Base interactions energy: -606.922 where: short stacking energy: -291.118 Base-Backbone interact. energy: -0.805 local terms energy: -300.344079 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -84.939 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -970.818483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.818483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.618483 (E_RNA) where: Base-Base interactions energy: -586.918 where: short stacking energy: -252.437 Base-Backbone interact. energy: -2.585 local terms energy: -275.115786 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -72.288 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -902.343127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.343127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.143127 (E_RNA) where: Base-Base interactions energy: -539.798 where: short stacking energy: -252.363 Base-Backbone interact. energy: 1.301 local terms energy: -257.645721 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -800.060746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.060746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.860746 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -208.436 Base-Backbone interact. energy: -0.318 local terms energy: -237.288023 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -764.555794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.555794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.155794 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -191.986 Base-Backbone interact. energy: -2.035 local terms energy: -238.241612 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -751.986404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.186404 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -187.272 Base-Backbone interact. energy: -1.529 local terms energy: -233.490190 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -50.071 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -689.623551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.623551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223551 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -165.734 Base-Backbone interact. energy: -1.556 local terms energy: -211.469420 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -47.617 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -661.284494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.284494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284494 (E_RNA) where: Base-Base interactions energy: -346.493 where: short stacking energy: -126.316 Base-Backbone interact. energy: -1.384 local terms energy: -205.407229 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -27.001 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -626.119526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919526 (E_RNA) where: Base-Base interactions energy: -337.579 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.532 local terms energy: -181.808161 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -26.179 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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1010.262894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.262894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.262894 (E_RNA) where: Base-Base interactions energy: -605.401 where: short stacking energy: -284.492 Base-Backbone interact. energy: -0.873 local terms energy: -295.988788 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1002.148840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.148840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.148840 (E_RNA) where: Base-Base interactions energy: -604.822 where: short stacking energy: -277.382 Base-Backbone interact. energy: 0.261 local terms energy: -289.587634 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -975.733274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.733274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.333274 (E_RNA) where: Base-Base interactions energy: -585.247 where: short stacking energy: -267.514 Base-Backbone interact. energy: -1.571 local terms energy: -284.515966 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -920.823271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.623271 (E_RNA) where: Base-Base interactions energy: -535.474 where: short stacking energy: -263.952 Base-Backbone interact. energy: -0.826 local terms energy: -278.322931 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -79.968 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -825.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.407467 (E_RNA) where: Base-Base interactions energy: -471.718 where: short stacking energy: -216.653 Base-Backbone interact. energy: -0.499 local terms energy: -245.190264 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -788.065583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.065583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.065583 (E_RNA) where: Base-Base interactions energy: -463.137 where: short stacking energy: -208.147 Base-Backbone interact. energy: -1.866 local terms energy: -215.063481 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -751.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738167 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.719 local terms energy: -219.401614 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -40.927 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -691.676664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.676664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076664 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.627 local terms energy: -205.056010 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -41.633 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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -707.454881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.454881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854881 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -178.527 Base-Backbone interact. energy: -0.483 local terms energy: -220.740370 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -665.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812657 (E_RNA) where: Base-Base interactions energy: -362.616 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.942 local terms energy: -194.255110 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1015.238825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.238825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.238825 (E_RNA) where: Base-Base interactions energy: -609.509 where: short stacking energy: -276.982 Base-Backbone interact. energy: -1.783 local terms energy: -295.946929 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -79.234 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -993.806676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.806676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.606676 (E_RNA) where: Base-Base interactions energy: -593.327 where: short stacking energy: -271.118 Base-Backbone interact. energy: -0.927 local terms energy: -293.352409 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -82.963 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -975.630697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.630697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.630697 (E_RNA) where: Base-Base interactions energy: -576.702 where: short stacking energy: -266.751 Base-Backbone interact. energy: -0.849 local terms energy: -290.079231 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -877.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.419501 (E_RNA) where: Base-Base interactions energy: -510.311 where: short stacking energy: -244.207 Base-Backbone interact. energy: -0.270 local terms energy: -258.838926 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -66.269 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -803.139120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.139120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.139120 (E_RNA) where: Base-Base interactions energy: -459.373 where: short stacking energy: -203.474 Base-Backbone interact. energy: -1.028 local terms energy: -234.738707 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -55.890 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: 496 Temperature: 1.150000 Total energy: -769.940764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.940764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.540764 (E_RNA) where: Base-Base interactions energy: -439.584 where: short stacking energy: -194.798 Base-Backbone interact. energy: -1.280 local terms energy: -224.677087 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -44.113 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: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -755.898703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.898703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.698703 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -188.121 Base-Backbone interact. energy: -0.880 local terms energy: -225.314969 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -50.958 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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -678.836670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.836670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836670 (E_RNA) where: Base-Base interactions energy: -356.524 where: short stacking energy: -156.280 Base-Backbone interact. energy: 1.522 local terms energy: -215.834573 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -699.888154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.888154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488154 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -188.291 Base-Backbone interact. energy: 4.702 local terms energy: -203.916975 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -680.976330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.976330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976330 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.775 local terms energy: -205.278598 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1028.550104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.550104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.550104 (E_RNA) where: Base-Base interactions energy: -627.308 where: short stacking energy: -285.794 Base-Backbone interact. energy: -1.501 local terms energy: -291.740813 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -86.853 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -998.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.628958 (E_RNA) where: Base-Base interactions energy: -601.234 where: short stacking energy: -275.542 Base-Backbone interact. energy: -0.372 local terms energy: -289.022345 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -85.369 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -975.103770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.103770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.903770 (E_RNA) where: Base-Base interactions energy: -581.501 where: short stacking energy: -276.499 Base-Backbone interact. energy: -1.798 local terms energy: -285.604532 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -78.169 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -886.148666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.148666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.148666 (E_RNA) where: Base-Base interactions energy: -514.541 where: short stacking energy: -254.236 Base-Backbone interact. energy: 1.044 local terms energy: -264.651649 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -75.651 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -816.229907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.229907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.229907 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -210.656 Base-Backbone interact. energy: -0.102 local terms energy: -230.250423 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -814.234725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.234725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.234725 (E_RNA) where: Base-Base interactions energy: -475.600 where: short stacking energy: -205.876 Base-Backbone interact. energy: -1.258 local terms energy: -229.376434 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.016 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -761.895115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.895115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.895115 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -202.064 Base-Backbone interact. energy: 0.747 local terms energy: -235.382272 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -42.272 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -728.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526415 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -178.679 Base-Backbone interact. energy: -2.329 local terms energy: -227.025754 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -636.677565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.677565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477565 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -125.495 Base-Backbone interact. energy: 0.097 local terms energy: -212.159356 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -28.729 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: 497 Temperature: 1.350000 Total energy: -670.855996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.855996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855996 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -147.451 Base-Backbone interact. energy: 0.140 local terms energy: -212.152874 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1034.470158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.470158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.470158 (E_RNA) where: Base-Base interactions energy: -622.887 where: short stacking energy: -288.255 Base-Backbone interact. energy: -0.928 local terms energy: -302.654756 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -988.681636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.681636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.481636 (E_RNA) where: Base-Base interactions energy: -586.618 where: short stacking energy: -275.199 Base-Backbone interact. energy: -1.633 local terms energy: -294.230497 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -86.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -943.365277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.365277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.365277 (E_RNA) where: Base-Base interactions energy: -565.556 where: short stacking energy: -254.642 Base-Backbone interact. energy: -0.066 local terms energy: -269.742542 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -887.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.448424 (E_RNA) where: Base-Base interactions energy: -510.836 where: short stacking energy: -256.695 Base-Backbone interact. energy: -0.354 local terms energy: -268.258494 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -75.124 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -831.872479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.872479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.872479 (E_RNA) where: Base-Base interactions energy: -478.590 where: short stacking energy: -204.101 Base-Backbone interact. energy: -1.532 local terms energy: -243.749912 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -753.783805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.783805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.583805 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -202.389 Base-Backbone interact. energy: 0.556 local terms energy: -219.784765 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -42.204 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -764.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.278027 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -204.606 Base-Backbone interact. energy: -3.230 local terms energy: -230.307393 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -54.000 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -730.928830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.928830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.528830 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -187.866 Base-Backbone interact. energy: -0.576 local terms energy: -214.439518 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -39.269 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -628.432250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.432250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432250 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -130.272 Base-Backbone interact. energy: -1.000 local terms energy: -185.241656 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -29.161 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: 498 Temperature: 1.350000 Total energy: -642.362697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.362697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962697 (E_RNA) where: Base-Base interactions energy: -346.574 where: short stacking energy: -150.131 Base-Backbone interact. energy: 2.040 local terms energy: -193.428436 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -33.177 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1004.072666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.072666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.872666 (E_RNA) where: Base-Base interactions energy: -611.581 where: short stacking energy: -278.678 Base-Backbone interact. energy: -0.512 local terms energy: -285.779548 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -998.929016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.929016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.729016 (E_RNA) where: Base-Base interactions energy: -595.555 where: short stacking energy: -276.292 Base-Backbone interact. energy: -0.330 local terms energy: -296.844057 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -947.603412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.603412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.403412 (E_RNA) where: Base-Base interactions energy: -560.904 where: short stacking energy: -260.339 Base-Backbone interact. energy: -1.973 local terms energy: -278.526390 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -73.317 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -848.227629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.227629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.227629 (E_RNA) where: Base-Base interactions energy: -483.774 where: short stacking energy: -231.918 Base-Backbone interact. energy: 0.517 local terms energy: -256.971168 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -69.880 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: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -792.610756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.610756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.610756 (E_RNA) where: Base-Base interactions energy: -456.576 where: short stacking energy: -207.676 Base-Backbone interact. energy: -3.178 local terms energy: -224.856852 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -744.367625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.367625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.367625 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -178.853 Base-Backbone interact. energy: -0.052 local terms energy: -224.952651 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -38.074 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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -764.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.835329 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -198.713 Base-Backbone interact. energy: -2.204 local terms energy: -241.374231 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -48.881 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: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -727.778099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.778099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.578099 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.156 local terms energy: -224.626836 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -50.578 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -650.134253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.134253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934253 (E_RNA) where: Base-Base interactions energy: -346.638 where: short stacking energy: -155.634 Base-Backbone interact. energy: 0.354 local terms energy: -197.649723 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -34.681 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: 499 Temperature: 1.350000 Total energy: -644.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520803 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.200 local terms energy: -176.588679 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -29.857 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: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1017.685068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.685068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.685068 (E_RNA) where: Base-Base interactions energy: -619.955 where: short stacking energy: -279.595 Base-Backbone interact. energy: -0.793 local terms energy: -288.937094 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -999.971404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.971404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.771404 (E_RNA) where: Base-Base interactions energy: -603.791 where: short stacking energy: -288.464 Base-Backbone interact. energy: -1.026 local terms energy: -288.954030 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -957.886607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.886607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.686607 (E_RNA) where: Base-Base interactions energy: -564.718 where: short stacking energy: -253.197 Base-Backbone interact. energy: -1.252 local terms energy: -285.716271 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -69.606 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: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -887.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.161990 (E_RNA) where: Base-Base interactions energy: -502.838 where: short stacking energy: -250.657 Base-Backbone interact. energy: -0.704 local terms energy: -275.620072 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -76.321 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -775.133231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.133231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.133231 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -202.552 Base-Backbone interact. energy: -0.809 local terms energy: -233.084448 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -765.053694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.053694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.653694 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -200.282 Base-Backbone interact. energy: 0.996 local terms energy: -238.722170 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -53.223 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -763.832756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.832756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.232756 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -180.652 Base-Backbone interact. energy: 0.360 local terms energy: -241.138242 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -733.490481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.490481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.290481 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -180.622 Base-Backbone interact. energy: -0.214 local terms energy: -213.591349 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -648.169739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.169739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169739 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -144.036 Base-Backbone interact. energy: 0.909 local terms energy: -204.089834 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -633.851041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.851041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251041 (E_RNA) where: Base-Base interactions energy: -350.096 where: short stacking energy: -157.519 Base-Backbone interact. energy: 0.024 local terms energy: -181.179211 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1019.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.367934 (E_RNA) where: Base-Base interactions energy: -613.122 where: short stacking energy: -280.152 Base-Backbone interact. energy: -1.391 local terms energy: -298.855223 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -82.041 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -987.027082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.027082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.827082 (E_RNA) where: Base-Base interactions energy: -593.979 where: short stacking energy: -270.401 Base-Backbone interact. energy: -2.157 local terms energy: -284.690862 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -965.059407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.059407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.059407 (E_RNA) where: Base-Base interactions energy: -572.074 where: short stacking energy: -276.558 Base-Backbone interact. energy: 1.258 local terms energy: -286.243417 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -81.532 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -894.418293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.418293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.418293 (E_RNA) where: Base-Base interactions energy: -512.476 where: short stacking energy: -245.750 Base-Backbone interact. energy: -0.966 local terms energy: -272.975857 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -786.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.566355 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -209.638 Base-Backbone interact. energy: -0.572 local terms energy: -243.215346 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -50.418 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -738.300485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.300485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.100485 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -195.126 Base-Backbone interact. energy: -0.989 local terms energy: -224.738908 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -44.455 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: 501 Temperature: 1.200000 Total energy: -762.385330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.385330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.385330 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.822 local terms energy: -241.176027 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -53.508 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: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -720.007629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.007629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.407629 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.403 local terms energy: -216.594405 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -40.012 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: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -667.683345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.683345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083345 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -162.964 Base-Backbone interact. energy: -1.267 local terms energy: -190.197175 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -610.667562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.667562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667562 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -145.907 Base-Backbone interact. energy: 5.766 local terms energy: -171.480543 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -22.725 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 65211607 moves confirmed later: 76963837 all moves confirmed: 142175444 percent of confirmed moves: 17.771930 current total energy: -960.868998 recalc. total energy: -960.868998 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 53810151 moves confirmed later: 61417042 all moves confirmed: 115227193 percent of confirmed moves: 14.403399 current total energy: -927.464028 recalc. total energy: -927.464028 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44268717 moves confirmed later: 48641494 all moves confirmed: 92910211 percent of confirmed moves: 11.613776 current total energy: -873.372778 recalc. total energy: -873.372778 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 63861499 moves confirmed later: 75147579 all moves confirmed: 139009078 percent of confirmed moves: 17.376135 current total energy: -821.011719 recalc. total energy: -821.011719 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 66555618 moves confirmed later: 78839692 all moves confirmed: 145395310 percent of confirmed moves: 18.174414 current total energy: -679.257310 recalc. total energy: -679.257310 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 43347211 moves confirmed later: 47433708 all moves confirmed: 90780919 percent of confirmed moves: 11.347615 current total energy: -672.506958 recalc. total energy: -672.506958 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 51287393 moves confirmed later: 58039648 all moves confirmed: 109327041 percent of confirmed moves: 13.665880 current total energy: -660.474822 recalc. total energy: -660.474822 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 56668754 moves confirmed later: 65223059 all moves confirmed: 121891813 percent of confirmed moves: 15.236477 current total energy: -632.395775 recalc. total energy: -632.395775 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 66265359 moves confirmed later: 78582201 all moves confirmed: 144847560 percent of confirmed moves: 18.105945 current total energy: -546.232556 recalc. total energy: -546.232556 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 55261171 moves confirmed later: 63260192 all moves confirmed: 118521363 percent of confirmed moves: 14.815170 current total energy: -498.904898 recalc. total energy: -498.904898 out arg RESULTS//1/vh1_xh2-af249860_01 Time of doing 8000000 iterations: 12741.662 seconds